Crystallography Open Database

Information card for entry 4510214

Preview

Coordinates	4510214.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H13 N3 O2 S
Calculated formula	C12 H13 N3 O2 S
SMILES	S(=O)(=O)(/C(=C\c1nnn(c2ccccc2)c1)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	5.7944 ± 0.0006 Å
b	23.318 ± 0.002 Å
c	9.1374 ± 0.0009 Å
α	90°
β	97.601 ± 0.004°
γ	90°
Cell volume	1223.7 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
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	0.0484
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.055
Weighted residual factors for all reflections included in the refinement	0.0559
Goodness-of-fit parameter for significantly intense reflections	3.03
Goodness-of-fit parameter for all reflections included in the refinement	2.87
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.	4510214.cif
106442	2014-03-15	cif/ Adding structures of 4510214 via cif-deposit CGI script.	4510214.cif