Crystallography Open Database

Information card for entry 7003359

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Structure parameters

Formula	C37 H47 Br2 N5
Calculated formula	C37 H47 Br2 N5
SMILES	c1(c(cccc1C(C)C)C(C)C)n1c[n+](cc1)c1c(cc(c(n1)n1c[n+](cc1)c1c(cccc1C(C)C)C(C)C)C)C.[Br-].[Br-]
Title of publication	‘Pincer’ pyridine dicarbene complexes of nickel and their derivatives. Unusual ring opening of a coordinated imidazol-2-ylidene
Authors of publication	Pugh, David; Boyle, Aimee; Danopoulos, Andreas A.
Journal of publication	Dalton Transactions
Year of publication	2008
Journal issue	8
Pages of publication	1087 - 1094
a	52.1838 ± 0.0013 Å
b	52.1838 ± 0.0013 Å
c	9.415 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	22203.5 ± 1.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.1366
Residual factor for significantly intense reflections	0.0995
Weighted residual factors for significantly intense reflections	0.2847
Weighted residual factors for all reflections included in the refinement	0.3094
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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