Crystallography Open Database

Information card for entry 7110474

Preview

Coordinates	7110474.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H11 N2 O2
Calculated formula	C13 H11 N2 O2
SMILES	O=[N]1C(=C(C#N)C(=O)C1(C)C)c1ccccc1
Title of publication	Persistent vinylnitroxides
Authors of publication	Reznikov, Vladimir A.; Pervukhina, Natalia V.; Ikorskii, Vladimir N.; Ovcharenko, Victor I.; Ovcharenko, Ivan V.; Grand, Andre
Journal of publication	Chemical Communications
Year of publication	1999
Journal issue	6
Pages of publication	539
a	15.334 ± 0.003 Å
b	18.203 ± 0.004 Å
c	8.414 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2348.6 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	41
Hermann-Mauguin space group symbol	A b a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.0482
Residual factor for significantly intense reflections	0.0204
Weighted residual factors for significantly intense reflections	0.0251
Weighted residual factors for all reflections included in the refinement	0.0306
Goodness-of-fit parameter for all reflections included in the refinement	0.506
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180218 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/04.	7110474.cif
95231	2014-01-28	cif/ Adding structures of 7110474 via cif-deposit CGI script.	7110474.cif