Crystallography Open Database

Information card for entry 4066941

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Structure parameters

Formula	C43 H46 Cl2 N4 O4
Calculated formula	C43 H46 Cl2 N4 O4
SMILES	ClCCl.N1(C(N(C(=O)C1=O)c1c(cc(cc1C)C)C)=C1N(C(=O)C(=O)N1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	An N-Heterocyclic Carbene Ligand with an Oxalamide Backbone
Authors of publication	Braun, Markus; Frank, Walter; Reiss, Guido J.; Ganter, Christian
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	20
Pages of publication	4418
a	12.1086 ± 0.0003 Å
b	29.7069 ± 0.0008 Å
c	11.7746 ± 0.0003 Å
α	90°
β	112.529 ± 0.003°
γ	90°
Cell volume	3912.21 ± 0.19 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 2 K
Number of distinct elements	5
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	0.1021
Residual factor for significantly intense reflections	0.0651
Weighted residual factors for significantly intense reflections	0.1157
Weighted residual factors for all reflections included in the refinement	0.1231
Goodness-of-fit parameter for all reflections included in the refinement	1.115
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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