Crystallography Open Database

Information card for entry 7224801

Preview

Coordinates	7224801.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H6 Br4
Calculated formula	C8 H6 Br4
SMILES	c1(c(cc(c(c1)Br)CBr)Br)CBr
Title of publication	Dimorphism of 1,4-dibromo-2,5-bis(bromomethyl)benzene: crystallographic and physico-chemical investigations
Authors of publication	Näther, Christian; Jess, Inke; Kuś, Piotr; Jones, Peter G.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	17
Pages of publication	3142
a	6.6114 ± 0.0005 Å
b	8.7776 ± 0.0006 Å
c	9.1807 ± 0.0006 Å
α	90°
β	104.041 ± 0.007°
γ	90°
Cell volume	516.86 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0478
Residual factor for significantly intense reflections	0.0247
Weighted residual factors for significantly intense reflections	0.0404
Weighted residual factors for all reflections included in the refinement	0.0416
Goodness-of-fit parameter for all reflections included in the refinement	0.874
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
288501 (current)	2023-12-22	Corrected the misspelt variants of the '_iucr_refine_instructions_details' data name in multiple entries.	7224801.cif
182660	2016-05-06	cif/ Updating files of 7224800, 7224801 Original log message: Adding full bibliography for 7224800--7224801.cif.	7224801.cif
181494	2016-04-05	cif/ Adding structures of 7224800, 7224801 via cif-deposit CGI script.	7224801.cif