Crystallography Open Database

Information card for entry 4110900

Preview

Coordinates	4110900.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H26 N4 Se2
Calculated formula	C24 H26 N4 Se2
SMILES	[Se]([Se]c1nccn1c1c(cc(cc1C)C)C)c1nccn1c1c(cc(cc1C)C)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	9.6415 ± 0.0007 Å
b	15.6136 ± 0.0012 Å
c	16.0959 ± 0.0012 Å
α	90°
β	102.776 ± 0.001°
γ	90°
Cell volume	2363.1 ± 0.3 Å³
Cell temperature	516 ± 2 K
Ambient diffraction temperature	516 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0512
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0778
Weighted residual factors for all reflections included in the refinement	0.0827
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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.	4110900.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110900.cif
59907	2012-06-14	cif/ Adding structures of 4110900 via cif-deposit CGI script.	4110900.cif