Home Crystal structure of (4-ethoxybenzyl)triphenylphosphonium bromide ethanol solvate, C29H32BrO2P
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Crystal structure of (4-ethoxybenzyl)triphenylphosphonium bromide ethanol solvate, C29H32BrO2P

  • Shuyan Chen , Xiangbin Nan , Haoqi Yang , Yiheng Xue and Hui Jiang ORCID logo EMAIL logo
Published/Copyright: February 14, 2025

Abstract

C29H32BrO2P, monoclinic, P21/c (no. 14), a = 8.52420(10) Å, b = 13.5027(5) Å, c = 23.3580(4) Å, β = 95.359(1)°, V = 2676.75(11) Å3, Z = 4, Rgt(F) = 0.0386, wRref(F2) = 0.1039, T = 298(2) K.

CCDC no.: 2414970

The molecular structure is shown in the figure. Table 1 contains crystallographic data and Table 2 contains the list of the atoms including atomic coordinates and displacement parameters.

Table 1:

Data collection and handling.

Crystal: Clear light white block
Size: 0.15 × 0.12 × 0.05 mm
Wavelength: Cu Kα radiation (1.54184 Å)
μ: 2.83 mm−1
Diffractometer, scan mode: XtaLAB Synergy, φ and ω scans
θmax, completeness: 74.0°, 100 %
N(hkl)measured, N(hkl)unique, Rint: 27232, 5370, 0.049
Criterion for Iobs, N(hkl)gt: Iobs > 2σ(Iobs), 4,755
N(param)refined: 302
Programs: Rigaku, 1 Olex2, 2 SHELX 3
Table 2:

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2).

x y z Uiso*/Ueq
Br1 0.38673 (3) 0.33943 (2) 0.30595 (2) 0.06821 (12)
P1 0.41039 (5) 0.75498 (4) 0.36406 (2) 0.04065 (13)
O1 1.06112 (19) 0.85741 (12) 0.51771 (7) 0.0568 (4)
C1 0.3805 (2) 0.88594 (16) 0.37184 (9) 0.0452 (4)
C2 0.3158 (3) 0.92478 (18) 0.41920 (11) 0.0578 (5)
H2 0.290625 0.883476 0.448868 0.069*
C3 0.2888 (3) 1.0258 (2) 0.42195 (13) 0.0704 (7)
H3 0.245622 1.052272 0.453708 0.084*
C4 0.3252 (3) 1.08705 (19) 0.37816 (13) 0.0656 (6)
H4 0.307068 1.154786 0.380469 0.079*
C5 0.3883 (3) 1.04869 (18) 0.33114 (12) 0.0602 (6)
H5 0.412448 1.090558 0.301592 0.072*
C6 0.4162 (3) 0.94829 (17) 0.32724 (10) 0.0536 (5)
H6 0.458474 0.922435 0.295129 0.064*
C7 0.2628 (2) 0.70777 (17) 0.31111 (9) 0.0476 (4)
C8 0.1225 (3) 0.7583 (2) 0.29925 (12) 0.0653 (6)
H8 0.105419 0.818045 0.317521 0.078*
C9 0.0073 (3) 0.7190 (3) 0.25973 (15) 0.0825 (9)
H9 −0.087021 0.752774 0.251009 0.099*
C10 0.0328 (4) 0.6304 (3) 0.23366 (13) 0.0855 (10)
H10 −0.044631 0.604605 0.207113 0.103*
C11 0.1706 (4) 0.5790 (3) 0.24601 (13) 0.0800 (8)
H11 0.185429 0.518455 0.228360 0.096*
C12 0.2873 (3) 0.6175 (2) 0.28475 (10) 0.0611 (6)
H12 0.381360 0.583261 0.293102 0.073*
C13 0.3936 (2) 0.69225 (16) 0.43112 (9) 0.0451 (4)
C14 0.2981 (3) 0.60871 (18) 0.43245 (11) 0.0560 (5)
H14 0.237673 0.588142 0.399379 0.067*
C15 0.2936 (3) 0.5565 (2) 0.48321 (12) 0.0683 (7)
H15 0.229209 0.501087 0.484238 0.082*
C16 0.3834 (3) 0.5859 (2) 0.53208 (11) 0.0691 (7)
H16 0.380276 0.550036 0.565931 0.083*
C17 0.4780 (3) 0.6682 (2) 0.53115 (10) 0.0646 (7)
H17 0.538845 0.687664 0.564381 0.077*
C18 0.4834 (3) 0.72240 (19) 0.48107 (10) 0.0552 (5)
H18 0.546435 0.778562 0.480710 0.066*
C19 0.6046 (2) 0.73222 (16) 0.34067 (9) 0.0448 (4)
H19A 0.615370 0.662262 0.332462 0.054*
H19B 0.615301 0.768641 0.305448 0.054*
C20 0.7830 (3) 0.86107 (16) 0.39172 (10) 0.0504 (5)
H20 0.741219 0.908108 0.365486 0.060*
C21 0.8917 (3) 0.88977 (16) 0.43566 (10) 0.0530 (5)
H21 0.922483 0.955773 0.438934 0.064*
C22 0.9562 (2) 0.82069 (16) 0.47530 (10) 0.0467 (4)
C23 0.9125 (3) 0.72215 (16) 0.46899 (11) 0.0533 (5)
H23 0.956886 0.674764 0.494478 0.064*
C24 0.8021 (3) 0.69465 (16) 0.42442 (11) 0.0520 (5)
H24 0.773217 0.628414 0.420483 0.062*
C25 0.7339 (2) 0.76310 (15) 0.38566 (9) 0.0430 (4)
C26 1.1206 (3) 0.7922 (2) 0.56268 (11) 0.0628 (6)
H26A 1.164677 0.733310 0.546633 0.075*
H26B 1.036467 0.772266 0.585457 0.075*
C27 1.2456 (4) 0.8470 (2) 0.59942 (14) 0.0789 (8)
H27A 1.321262 0.873633 0.575613 0.118*
H27B 1.297360 0.802414 0.627086 0.118*
H27C 1.198184 0.900034 0.619080 0.118*
O2 0.6779 (2) 0.49137 (14) 0.33182 (9) 0.0734 (5)
H2A 0.599244 0.457031 0.324527 0.110*
C28 0.9493 (4) 0.4590 (3) 0.35911 (18) 0.1018 (11)
H28A 1.037721 0.420563 0.349344 0.153*
H28B 0.925960 0.442720 0.397413 0.153*
H28C 0.974118 0.528193 0.357139 0.153*
C29 0.8142 (4) 0.4372 (3) 0.31919 (17) 0.0937 (10)
H29A 0.838676 0.453283 0.280534 0.112*
H29B 0.791696 0.366901 0.320440 0.112*

1 Source of materials

The (4-ethoxybenzyl)triphenylphosphonium bromide (1 mmol) was dissolved in 10 mL of ethanol with ultrasonic treatment for 10 min to ensure complete dissolution. The solution was left at room temperature, and crystals formed over two weeks.

2 Experimental details

The data were collected using Rigaku, 1 the structure was determined by SHELXT program within Olex2 and refined by SHELXL. 2 , 3 , 4 The structural picture was finished using Diamond. 5

3 Comment

In this study, the compound consists of the (4-ethoxybenzyl)triphenylphosphonium (4EOTP) organic cation, one bromide anion, and one ethanol molecule. The 4EOTP molecule carries a positive charge, with the bromide ion acting as the counter anion. The bond distances of the four benzene rings of the 4EOTP cation fall within the typical range reported in the literature. 6 , 7 , 8


Corresponding author: Hui Jiang, College of Biology and Pharmaceutical Engineering, Jilin Agricultural Science and Technology University, 132101 Jilin Jilin, China, E-mail:

Funding source: Jilin Provincial College Students' Innovation and Entrepreneurship Training Program (Jinongyuan Hezi [2024]

Award Identifier / Grant number: No. S202411439053

  1. Author contributions: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.

  2. Conflict of interest: The authors declare no conflicts of interest regarding this article.

  3. Research funding: This work was funded by the Jilin Provincial College Students’ Innovation and Entrepreneurship Training Program (Jinongyuan Hezi [2024] No. S202411439053).

References

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3. Dolomanov, O. V.; Bourhis, L. J.; Gildea, R. J.; Howard, J. A. K.; Puschmann, H. OLEX2: A Complete Structure Solution, Refinement and Analysis Program. J. Appl. Crystallogr. 2009, 42, 339–341; https://doi.org/10.1107/s0021889808042726.Search in Google Scholar

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5. Brandenburg, K. DIAMOND. Visual Crystal Structure Information System. Ver. 3.2; Crystal Impact: Bonn, Germany, 2012.Search in Google Scholar

6. Jiang, J. K.; Jiang, H. Crystal Structure of (4-bromobenzyl)triphenylphosphonium Bromide Ethanol Solvate, C52H48Br4OP2. Z. Kristallogr. N. Cryst. Struct. 2024, 239, 495–496; https://doi.org/10.1515/ncrs-2024-0060.Search in Google Scholar

7. Lin, N.; Wang, R. C.; Zhang, S. Y.; Lin, Z. H.; Chen, X. Y.; Li, Z. N.; Lei, X. W.; Wang, Y. Y.; Yue, C. Y. 0D Hybrid Cuprous Halide as an Efficient Light Emitter and X-Ray Scintillator. Laser Photonics Rev. 2023, 17, 2300427; https://doi.org/10.1002/lpor.202300427.Search in Google Scholar

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Received: 2025-01-07
Accepted: 2025-02-04
Published Online: 2025-02-14
Published in Print: 2025-04-28

© 2025 the author(s), published by De Gruyter, Berlin/Boston

This work is licensed under the Creative Commons Attribution 4.0 International License.

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