Crystallography Open Database

Information card for entry 4510208

Preview

Coordinates	4510208.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H13 N3 S
Calculated formula	C12 H13 N3 S
SMILES	S(/C(=C\c1n(nnc1)c1ccccc1)C)C
Title of publication	Systematic Investigations on 1,2,3-Triazole-Based Compounds Capable of Second Harmonic Generation
Authors of publication	Lumpi, Daniel; Glöcklhofer, Florian; Holzer, Brigitte; Stöger, Berthold; Hametner, Christian; Reider, Georg A.; Fröhlich, Johannes
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	3
Pages of publication	1018
a	7.1809 ± 0.0003 Å
b	10.2986 ± 0.0005 Å
c	15.768 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1166.09 ± 0.1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0348
Residual factor for significantly intense reflections	0.0268
Weighted residual factors for significantly intense reflections	0.0285
Weighted residual factors for all reflections included in the refinement	0.029
Goodness-of-fit parameter for significantly intense reflections	1.62
Goodness-of-fit parameter for all reflections included in the refinement	1.53
Diffraction radiation probe	x-ray
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4510208.cif
106430	2014-03-15	cif/ Adding structures of 4510208 via cif-deposit CGI script.	4510208.cif