Crystallography Open Database

Information card for entry 3500040

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Structure parameters

Common name	hexa(bromomethyl)benzene
Chemical name	Benzene, 1,2,3,4,5,6-hexakis(bromomethyl)-
Formula	C12 H12 Br6
Calculated formula	C12 H12 Br6
Title of publication	hexa(bromomethyl)benzene
Authors of publication	Thierry Maris
Journal of publication	Personal communication to COD
Year of publication	2019
a	16.3767 ± 0.0004 Å
b	16.3767 ± 0.0004 Å
c	5.3443 ± 0.0001 Å
α	90°
β	90°
γ	120°
Cell volume	1241.29 ± 0.05 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	3
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0158
Residual factor for significantly intense reflections	0.0152
Weighted residual factors for significantly intense reflections	0.0368
Weighted residual factors for all reflections included in the refinement	0.0372
Goodness-of-fit parameter for all reflections included in the refinement	1.103
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301810 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 3/ Each referenced PubChem compound corresponds to the full crystal structure.	3500040.cif 3500040.hkl
245331	2019-12-18	cif/ hkl/ Updating files of 3500040 Original log message: Changed Title	3500040.cif 3500040.hkl
186683	2016-09-21	cif/ hkl/ Adding structures of 3500040 via cif-deposit CGI script.	3500040.cif 3500040.hkl