Crystallography Open Database

Information card for entry 7230191

Preview

Coordinates	7230191.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1,2,4,5-tetrabromobenzene
Chemical name	1,2,4,5-tetrabromobenzene
Formula	C6 H2 Br4
Calculated formula	C6 H2 Br4
Title of publication	Anisotropic lattice softening near the structural phase transition in the thermosalient crystal 1,2,4,5-tetrabromobenzene.
Authors of publication	Zakharov, Boris A.; Michalchuk, Adam A. L.; Morrison, Carole A.; Boldyreva, Elena V.
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2018
Journal volume	20
Journal issue	13
Pages of publication	8523 - 8532
a	4.0055 ± 0.0002 Å
b	10.6493 ± 0.0004 Å
c	10.2948 ± 0.0004 Å
α	90°
β	100.172 ± 0.004°
γ	90°
Cell volume	432.23 ± 0.03 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0335
Residual factor for significantly intense reflections	0.0278
Weighted residual factors for significantly intense reflections	0.0709
Weighted residual factors for all reflections included in the refinement	0.0739
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
230932 (current)	2019-11-17	cif/ Updating files of 7230191, 7230192, 7230193, 7230194, 7230195, 7230196, 7230197, 7230198 Original log message: Adding full bibliography for 7230191--7230198.cif.	7230191.cif
206685	2018-02-28	cif/ Adding structures of 7230191, 7230192, 7230193, 7230194, 7230195, 7230196, 7230197, 7230198 via cif-deposit CGI script.	7230191.cif