Crystallography Open Database

Information card for entry 4117349

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Structure parameters

Formula	C48 H57 N4 O V
Calculated formula	C48 H57 N4 O V
SMILES	[V](=O)(N=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(N(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Sequential N-O and N-N Bond Cleavage of N-Heterocyclic Carbene-Activated Nitrous Oxide with a Vanadium Complex
Authors of publication	Alexander G. Tskhovrebov; Euro Solari; Matthew D. Wodrich; Rosario Scopelliti; Kay Severin
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	1471 - 1473
a	10.984 ± 0.003 Å
b	11.655 ± 0.004 Å
c	18.774 ± 0.008 Å
α	85.57 ± 0.03°
β	79.28 ± 0.03°
γ	62.45 ± 0.03°
Cell volume	2093.6 ± 1.4 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	0.1421
Residual factor for significantly intense reflections	0.0683
Weighted residual factors for significantly intense reflections	0.1002
Weighted residual factors for all reflections included in the refinement	0.1205
Goodness-of-fit parameter for all reflections included in the refinement	1.119
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4117349.cif
178944	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/73.	4117349.cif
74425	2013-02-27	cif/ Adding structures of 4117349 via cif-deposit CGI script.	4117349.cif