Crystallography Open Database

Information card for entry 7111665

Preview

Coordinates	7111665.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H8 B Cl2 N2
Calculated formula	C10 H8 B Cl2 N2
SMILES	Cl[B]1(Cl)[n]2ccccc2c2[n]1cccc2
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	6.8993 ± 0.0005 Å
b	8.7488 ± 0.0006 Å
c	9.2777 ± 0.0007 Å
α	68.821 ± 0.004°
β	80.171 ± 0.004°
γ	88.519 ± 0.004°
Cell volume	514.13 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0376
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.075
Weighted residual factors for all reflections included in the refinement	0.0895
Goodness-of-fit parameter for all reflections included in the refinement	1.142
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7111665.cif
96722	2014-01-29	cif/ Adding structures of 7111665, 7111666 via cif-deposit CGI script.	7111665.cif