Crystallography Open Database

Information card for entry 7115394

Preview

Coordinates	7115394.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H12 N4 O2 S
Calculated formula	C11 H12 N4 O2 S
Title of publication	1,2,3-Triazoles from carbonyl azides and alkynes: filling the gap
Authors of publication	Estela Haldon; Eleuterio Alvarez; M. Carmen Nicasio; Pedro J. Perez
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	8978
a	5.2958 ± 0.0003 Å
b	11.8997 ± 0.0006 Å
c	18.8466 ± 0.001 Å
α	90°
β	93.808 ± 0.002°
γ	90°
Cell volume	1185.06 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0469
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.1159
Weighted residual factors for all reflections included in the refinement	0.1202
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	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180267 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/53.	7115394.cif
124272	2014-09-26	cif/ Adding structures of 7115392, 7115393, 7115394, 7115395 via cif-deposit CGI script.	7115394.cif