Crystallography Open Database

Information card for entry 4076479

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Structure parameters

Formula	C43 H48 Cl2 N4 O5
Calculated formula	C43 H48 Cl2 N4 O5
SMILES	O=C1N(C(OC2N(C(=O)C(=O)N2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)N(C1=O)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.ClCCl
Title of publication	Reactivity of an Oxalamide-Based N-Heterocyclic Carbene
Authors of publication	Braun, Markus; Frank, Walter; Ganter, Christian
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	5
Pages of publication	1927
a	13.0623 ± 0.0004 Å
b	16.4429 ± 0.0005 Å
c	19.0786 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	4097.7 ± 0.2 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0779
Residual factor for significantly intense reflections	0.0691
Weighted residual factors for significantly intense reflections	0.1297
Weighted residual factors for all reflections included in the refinement	0.1328
Goodness-of-fit parameter for all reflections included in the refinement	1.215
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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