Crystallography Open Database

Information card for entry 7110820

Preview

Structure parameters

Chemical name	Tetra(p-bromophenyl)ethylene * xylene (3)
Formula	C34 H26 Br4
Calculated formula	C34 H26 Br4
SMILES	Brc1ccc(C(=C(c2ccc(Br)cc2)c2ccc(Br)cc2)c2ccc(Br)cc2)cc1.c1(ccc(cc1)C)C
Title of publication	Chiral inclusion crystallization of tetra(p-bromophenyl)ethylene by exposure to the vapor of achiral guest molecules: a novel racemic-to-chiral transformation through gas–solid reaction
Authors of publication	Tanaka, Koichi; Fujimoto, Daisuke; Oeser, Thomas; Irngartinger, Hermann; Toda, Fumio
Journal of publication	Chemical Communications
Year of publication	2000
Journal issue	5
Pages of publication	413
a	8.762 ± 0.001 Å
b	14.942 ± 0.002 Å
c	23.472 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3073 ± 0.8 Å³
Cell temperature	218 ± 2 K
Ambient diffraction temperature	218 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.136
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.096
Weighted residual factors for all reflections included in the refinement	0.128
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoK?a
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7110820.cif
180222	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/08.	7110820.cif
95936	2014-01-28	cif/ Adding structures of 7110819, 7110820 via cif-deposit CGI script.	7110820.cif