Crystallography Open Database

Information card for entry 7116295

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Structure parameters

Formula	C15 H13 N S2
Calculated formula	C15 H13 N S2
SMILES	S(Sc1ccc(cc1)C)Cc1ccc(cc1)C#N
Title of publication	Transition-metal-free persulfuration to construct unsymmetrical disulfides and mechanistic study of the sulfur redox process.
Authors of publication	Xiao, Xiao; Feng, Minghao; Jiang, Xuefeng
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2015
Journal volume	51
Journal issue	20
Pages of publication	4208 - 4211
a	6.1546 ± 0.0002 Å
b	15.4938 ± 0.0006 Å
c	28.98 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2763.48 ± 0.17 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0641
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.089
Weighted residual factors for all reflections included in the refinement	0.1029
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7116295.cif
180276	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 7/11/62.	7116295.cif
133086	2015-03-06	cif/ Updating files of 7116295, 7116296, 7116297 Original log message: Adding full bibliography for 7116295--7116297.cif.	7116295.cif
129373	2015-01-06	cif/ Adding structures of 7116295, 7116296, 7116297 via cif-deposit CGI script.	7116295.cif