Crystallography Open Database

Information card for entry 7111666

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Structure parameters

Formula	C10 H8 B Cl3 N2
Calculated formula	C10 H8 B Cl3 N2
SMILES	[B]1([n]2ccccc2c2cccc[n]12)(Cl)Cl.[Cl-]
Title of publication	Synthesis and characterisation of the persistent radical [BCl2(bipy)]˙
Authors of publication	Mansell, Stephen M.; Adams, Christopher J.; Bramham, George; Haddow, Mairi F.; Kaim, Wolfgang; Norman, Nicholas C.; McGrady, John E.; Russell, Christopher A.; Udeen, Sally J.
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	28
Pages of publication	5070 - 5072
a	14.218 ± 0.003 Å
b	6.7301 ± 0.0013 Å
c	12.211 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1168.5 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0253
Residual factor for significantly intense reflections	0.024
Weighted residual factors for significantly intense reflections	0.0704
Weighted residual factors for all reflections included in the refinement	0.0775
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
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.	7111666.cif
180230	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 7/11/16.	7111666.cif
96722	2014-01-29	cif/ Adding structures of 7111665, 7111666 via cif-deposit CGI script.	7111666.cif