Home Physical Sciences Crystal structure of (4-bromobenzyl)triphenylphosphonium bromide ethanol solvate, C52H48Br4OP2
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Crystal structure of (4-bromobenzyl)triphenylphosphonium bromide ethanol solvate, C52H48Br4OP2

  • Jinke Jiang and Hui Jiang ORCID logo EMAIL logo
Published/Copyright: March 26, 2024

Abstract

C52H48Br4OP2, orthorhombic, Pccn (no. 56), a = 20.173(5) Å, b = 12.224(3) Å, c = 18.858(5) Å, V = 4650.2(19) Å3, Z = 4, Rgt (F) = 0.0395, wRref (F 2) = 0.0906, T = 289(2) K.

CCDC no.: 2331419

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: Colorless block
Size: 0.10 × 0.08 × 0.05 mm
Wavelength: Mo Kα radiation (0.71073 Å)
μ: 3.57 mm−1
Diffractometer, scan mode: Bruker APEX-II, φ and ω
θ max, completeness: 25.0°, >99 %
N(hkl)measured, N(hkl)unique, R int: 25,098, 4105, 0.081
Criterion for I obs, N(hkl)gt: I obs > 2 σ(I obs), 2915
N(param)refined: 282
Programs: Bruker [1], SHELX [2, 4], Olex2 [3], Diamond [5]
Table 2:

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

Atom x y z U iso*/U eq
Br1 0.60875 (2) 0.02703 (4) 0.63414 (2) 0.04739 (14)
Br2 0.22297 (2) 0.05967 (5) 0.73003 (2) 0.07133 (19)
P1 0.47759 (5) 0.26520 (8) 0.50936 (5) 0.0332 (2)
C1 0.54599 (19) 0.2710 (3) 0.44869 (17) 0.0363 (9)
C2 0.5442 (2) 0.3407 (3) 0.39029 (19) 0.0447 (10)
H2 0.507946 0.386423 0.383462 0.054*
C3 0.5961 (2) 0.3421 (4) 0.3425 (2) 0.0562 (12)
H3 0.594715 0.388221 0.303242 0.067*
C4 0.6496 (2) 0.2751 (4) 0.3533 (2) 0.0645 (13)
H4 0.684564 0.276355 0.321209 0.077*
C5 0.6525 (2) 0.2064 (4) 0.4105 (2) 0.0625 (13)
H5 0.689384 0.161868 0.417219 0.075*
C6 0.6006 (2) 0.2033 (3) 0.4584 (2) 0.0494 (11)
H6 0.602253 0.155972 0.496956 0.059*
C7 0.40844 (18) 0.3357 (3) 0.47074 (18) 0.0371 (9)
C8 0.3762 (2) 0.2874 (3) 0.4139 (2) 0.0486 (11)
H8 0.390622 0.220295 0.396421 0.058*
C9 0.3226 (2) 0.3392 (4) 0.3833 (2) 0.0616 (13)
H9 0.301314 0.307299 0.344802 0.074*
C10 0.3005 (2) 0.4376 (4) 0.4093 (3) 0.0653 (14)
H10 0.263655 0.471082 0.389222 0.078*
C11 0.3327 (2) 0.4862 (4) 0.4647 (2) 0.0593 (13)
H11 0.317830 0.553111 0.481947 0.071*
C12 0.3874 (2) 0.4362 (3) 0.4955 (2) 0.0464 (10)
H12 0.409714 0.470169 0.532566 0.056*
C13 0.45652 (18) 0.1232 (3) 0.52261 (18) 0.0360 (9)
H13A 0.445479 0.090810 0.477150 0.043*
H13B 0.494991 0.084996 0.541053 0.043*
C14 0.39935 (19) 0.1067 (3) 0.57266 (18) 0.0353 (9)
C15 0.3346 (2) 0.1085 (3) 0.5492 (2) 0.0489 (11)
H15 0.326140 0.117551 0.501118 0.059*
C16 0.2821 (2) 0.0974 (4) 0.5954 (2) 0.0572 (12)
H16 0.238672 0.100936 0.578963 0.069*
C17 0.2951 (2) 0.0809 (4) 0.6663 (2) 0.0480 (10)
C18 0.3587 (2) 0.0774 (3) 0.6916 (2) 0.0471 (10)
H18 0.366701 0.066306 0.739652 0.056*
C19 0.4109 (2) 0.0905 (3) 0.64466 (19) 0.0442 (10)
H19 0.454261 0.088576 0.661468 0.053*
C20 0.49723 (18) 0.3215 (3) 0.59479 (18) 0.0347 (9)
C21 0.4465 (2) 0.3423 (3) 0.64311 (18) 0.0433 (10)
H21 0.402387 0.336335 0.629123 0.052*
C22 0.4620 (2) 0.3717 (3) 0.7119 (2) 0.0504 (11)
H22 0.428248 0.385871 0.744278 0.061*
C23 0.5268 (3) 0.3801 (4) 0.7325 (2) 0.0597 (13)
H23 0.536822 0.399315 0.778992 0.072*
C24 0.5769 (2) 0.3606 (4) 0.6855 (2) 0.0643 (13)
H24 0.620799 0.367146 0.700012 0.077*
C25 0.5626 (2) 0.3310 (3) 0.61603 (19) 0.0479 (10)
H25 0.596747 0.317774 0.584022 0.058*
O1a 0.7276 (5) 0.2056 (8) 0.6800 (5) 0.118 (3)
H1a 0.692658 0.181434 0.664279 0.177*
C26a 0.7601 (8) 0.2610 (17) 0.6280 (5) 0.059 (3)
H26Aa 0.762937 0.337167 0.642184 0.071*
H26Ba 0.805074 0.233083 0.625714 0.071*
C27a 0.7364 (6) 0.258 (2) 0.5671 (4) 0.063 (4)
H27Aa 0.771085 0.269770 0.533031 0.094*
H27Ba 0.703385 0.313853 0.562177 0.094*
H27Ca 0.716617 0.187569 0.559045 0.094*
  1. aOccupancy: 0.5.

1 Source of materials

The (4-bromobenzyl)triphenylphosphonium bromide (0.512 g, 1 mmol) was added in 15 mL CH3CH2OH/CH2Cl2 (v/v, 2/1). After ultrasonic treating for several minutes, the raw materials could dissolve fully to form clear solution, the precursor solution was filtered by using PTFE and was maintained at room temperature to obtain some crystals after several days.

2 Experimental details

The data were collected using Bruker [1], the structure of crystal was solved by SHELXT [2] program within Olex2 [3] and refined by SHELXL [4]. The graphics were finished using Diamond [5].

3 Comment

With the development of chemistry of materials, more and more organophosphates were studied for wide applications, such as continuous-wave Raman laser [6], scintillator [7], WLED [8] and so on. The asymmetric unit of title compound contains a (4-bromobenzyl)triphenylphosphonium (4BTP) molecule, one bromide ion and one ethanol molecule. The organic molecule 4BTP has a positive charge, the free bromide ions act as counter anions. The bond distances of the four benzene-rings coming from 4BTP are in normal range of literatures [9, 10]. There is a weak interaction between hydrogen atom of the hydroxy group and free bromide ion.


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

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

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

  3. Research funding: None declared.

References

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Received: 2024-02-08
Accepted: 2024-03-01
Published Online: 2024-03-26
Published in Print: 2024-06-25

© 2024 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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