Crystallography Open Database

Information card for entry 7224803

Preview

Coordinates	7224803.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H7 N5 S
Calculated formula	C7 H7 N5 S
SMILES	S=C1NN=C(N1C)c1nccnc1
Title of publication	In situ generation of functionalized 1,2,4-triazole-5-thiones containing pyridine or pyrazine moieties and their coordination to HgII
Authors of publication	Bermejo, Elena; Castiñeiras, Alfonso; García-Santos, Isabel; Rodríguez-Riobó, Raúl
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	19
Pages of publication	3428
a	5.6677 ± 0.0012 Å
b	14.228 ± 0.003 Å
c	10.921 ± 0.002 Å
α	90°
β	100.939 ± 0.004°
γ	90°
Cell volume	864.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.053
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.1045
Weighted residual factors for all reflections included in the refinement	0.1126
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
185295 (current)	2016-08-07	cif/ Updating files of 7224802, 7224803, 7224804, 7224805, 7224806, 7224807, 7224808, 7224809 Original log message: Adding full bibliography for 7224802--7224809.cif.	7224803.cif
181495	2016-04-05	cif/ Adding structures of 7224802, 7224803, 7224804, 7224805, 7224806, 7224807, 7224808, 7224809 via cif-deposit CGI script.	7224803.cif