Crystallography Open Database

Information card for entry 7111545

Preview

Coordinates	7111545.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H25 Cl N2 O
Calculated formula	C21 H25 Cl N2 O
Title of publication	Imidazol-2-ylidene-4-olate: an anionic N-heterocyclic carbene pre-programmed for further derivatization
Authors of publication	Benhamou, Laure; César, Vincent; Gornitzka, Heinz; Lugan, Noël; Lavigne, Guy
Journal of publication	Chemical Communications
Year of publication	2009
Journal issue	31
Pages of publication	4720 - 4722
a	8.5416 ± 0.0003 Å
b	29.645 ± 0.001 Å
c	8.7375 ± 0.0003 Å
α	90°
β	118.109 ± 0.002°
γ	90°
Cell volume	1951.52 ± 0.12 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 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	0.068
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1414
Weighted residual factors for all reflections included in the refinement	0.1464
Goodness-of-fit parameter for all reflections included in the refinement	1.133
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180229 (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 7/11/15.	7111545.cif
96649	2014-01-29	cif/ Adding structures of 7111545, 7111546, 7111547 via cif-deposit CGI script.	7111545.cif