Crystallography Open Database

Information card for entry 7018210

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Structure parameters

Formula	C10 H16 N2 S2
Calculated formula	C10 H16 N2 S2
SMILES	c1(C(=S)[S-])n(cc[n+]1C(C)C)C(C)C
Title of publication	Zwitterionic dithiocarboxylates derived from N-heterocyclic carbenes: coordination to gold surfaces.
Authors of publication	Siemeling, Ulrich; Memczak, Henry; Bruhn, Clemens; Vogel, Florian; Träger, Frank; Baio, Joe E.; Weidner, Tobias
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	10
Pages of publication	2986 - 2994
a	9.2048 ± 0.0004 Å
b	9.2048 ± 0.0004 Å
c	28.69 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	2430.9 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.036
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0853
Weighted residual factors for all reflections included in the refinement	0.0862
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
301847 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure.	7018210.cif
179886	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/82.	7018210.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7018210.cif
37688	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 7018210, 7018211, 7018212 via cif-deposit CGI script.	7018210.cif