Crystallography Open Database

Information card for entry 4338999

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Structure parameters

Formula	C14 H22 N4 S2
Calculated formula	C14 H22 N4 S2
SMILES	S(Sc1nccn1C(C)(C)C)c1nccn1C(C)(C)C
Title of publication	Applications of bis(1-R-imidazol-2-yl)disulfides and diselenides as ligands for main-group and transition metals: kappa2-(N,N) coordination, S-S bond cleavage, and S-S/E-E (E = S, Se) bond metathesis reactions.
Authors of publication	Figueroa, Joshua S.; Yurkerwich, Kevin; Melnick, Jonathan; Buccella, Daniela; Parkin, Gerard
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	22
Pages of publication	9234 - 9244
a	13.0132 ± 0.0011 Å
b	11.9125 ± 0.001 Å
c	21.4092 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	3318.8 ± 0.5 Å³
Cell temperature	243 ± 2 K
Ambient diffraction temperature	243 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0859
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.0915
Weighted residual factors for all reflections included in the refinement	0.1061
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4338999.cif
179492	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/89.	4338999.cif
117057	2014-06-14	cif/ Adding structures of 4338999 via cif-deposit CGI script.	4338999.cif