Crystallography Open Database

Information card for entry 7118332

Preview

Coordinates	7118332.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 N6 S
Calculated formula	C16 H12 N6 S
SMILES	c1(ccc(cc1)n1cnnc1)Sc1ccc(cc1)n1cnnc1
Title of publication	I2-induced SC-SC transformation within two-dimensional Zn(ii)-triazole framework: an ideal detector of cyano-containing molecules.
Authors of publication	Wang, Ying; Yi, Jin-Min; Zhang, Meng-Yuan; Xu, Ping; Zhao, Xiao-Jun
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	15
Pages of publication	3099 - 3102
a	12.0045 ± 0.0011 Å
b	10.8025 ± 0.0009 Å
c	11.0878 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1437.9 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0455
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.1027
Weighted residual factors for all reflections included in the refinement	0.108
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
177658 (current)	2016-03-05	cif/ Updating files of 7118332, 7118333, 7118334 Original log message: Adding full bibliography for 7118332--7118334.cif.	7118332.cif
173527	2016-01-06	cif/ Adding structures of 7118332, 7118333, 7118334 via cif-deposit CGI script.	7118332.cif