Crystallography Open Database

Information card for entry 7053773

Preview

Structure parameters

Formula	C18 H15 N9 S3
Calculated formula	C18 H15 N9 S3
SMILES	S(c1nc(SCc2nccnc2)nc(SCc2nccnc2)n1)Cc1nccnc1
Title of publication	Intermolecular S⋯π interactions in crystalline sulfanyl-triazine derivatives
Authors of publication	Wan, Chong-Qing; Han, Jie; Mak, Thomas C. W.
Journal of publication	New Journal of Chemistry
Year of publication	2009
Journal volume	33
Journal issue	4
Pages of publication	707
a	8.5497 ± 0.0011 Å
b	11.0612 ± 0.0015 Å
c	11.5176 ± 0.0016 Å
α	70.183 ± 0.002°
β	78.748 ± 0.003°
γ	81.825 ± 0.003°
Cell volume	1001.6 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0531
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.1011
Weighted residual factors for all reflections included in the refinement	0.1096
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7053773.cif
180091	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/37.	7053773.cif
96620	2014-01-29	cif/ Adding structures of 7053772, 7053773 via cif-deposit CGI script.	7053773.cif