Crystallography Open Database

Information card for entry 4110902

Preview

Coordinates	4110902.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H6 N2 Se
Calculated formula	C4 H6 N2 Se
SMILES	[Se]=C1N(C=CN1)C
Title of publication	Synthesis and Structural Characterization of 1-Mesityl-1,3-dihydro-imidazole-2-selone and Bis(1-mesitylimidazol-2-yl)diselenide: Experimental Evidence That the Selone Is More Stable Than the Selenol Tautomer
Authors of publication	Victoria K. Landry; Mao Minoura; Keliang Pang; Daniela Buccella; Bryte V. Kelly; Gerard Parkin
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	12490 - 12497
a	6.682 ± 0.0005 Å
b	15.0829 ± 0.0012 Å
c	17.919 ± 0.0014 Å
α	90°
β	96.524 ± 0.001°
γ	90°
Cell volume	1794.3 ± 0.2 Å³
Cell temperature	243 ± 2 K
Ambient diffraction temperature	243 ± 2 K
Number of distinct elements	4
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	0.0657
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0738
Weighted residual factors for all reflections included in the refinement	0.085
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
178880 (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 4/11/09.	4110902.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110902.cif
59909	2012-06-14	cif/ Adding structures of 4110902 via cif-deposit CGI script.	4110902.cif