Crystallography Open Database

Information card for entry 4068890

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Structure parameters

Formula	C27 H31 Br2 N5
Calculated formula	C27 H31 Br2 N5
SMILES	n1(c[n+](c2ccccc12)c1nc(ccc1)[n+]1cn(CCCC)c2c1cccc2)CCCC.[Br-].[Br-]
Title of publication	Silver and Palladium Complexes of a Bis(benzimidazolin-2-ylidene)pyridine Pincer Ligand
Authors of publication	Brown, David H.; Nealon, Gareth L.; Simpson, Peter V.; Skelton, Brian W.; Wang, Zhisen
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	6
Pages of publication	1965
a	8.2731 ± 0.0004 Å
b	12.8114 ± 0.0006 Å
c	12.9825 ± 0.0007 Å
α	70.608 ± 0.004°
β	77.519 ± 0.004°
γ	88.161 ± 0.004°
Cell volume	1266.1 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.084
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0815
Weighted residual factors for all reflections included in the refinement	0.1087
Goodness-of-fit parameter for all reflections included in the refinement	0.834
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
301829 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure.	4068890.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4068890.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068890.cif
40024	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068890, 4068891, 4068892, 4068893 via cif-deposit CGI script.	4068890.cif