Crystallography Open Database

Information card for entry 4117348

Preview

Coordinates	4117348.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H57 N4 O V
Calculated formula	C48 H57 N4 O V
SMILES	[V]1(=O)([N](N1c1c(cc(cc1C)C)C)=C1N(C=CN1c1c(cc(cc1C)C)C)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	8.6672 ± 0.0005 Å
b	11.6307 ± 0.0012 Å
c	40.054 ± 0.005 Å
α	90°
β	93.283 ± 0.009°
γ	90°
Cell volume	4031 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0862
Residual factor for significantly intense reflections	0.0768
Weighted residual factors for significantly intense reflections	0.165
Weighted residual factors for all reflections included in the refinement	0.1702
Goodness-of-fit parameter for all reflections included in the refinement	1.169
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
178944 (current)	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.	4117348.cif
74424	2013-02-27	cif/ Adding structures of 4117348 via cif-deposit CGI script.	4117348.cif