Crystallography Open Database

Information card for entry 7210452

Preview

Coordinates	7210452.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H14 Cl3 N6 O P S3
Calculated formula	C9 H12 Cl3 N6 O P S3
SMILES	[Cl-].[Cl-].[Cl-].O.s1c([nH+]cc1P(c1sc([nH+]c1)N)c1sc([nH+]c1)N)N
Title of publication	Thiazolyl-phosphine hydrochloride salts: effective auxiliary ligands for ruthenium-catalyzed nitrile hydration reactions and related amide bond forming processes in water
Authors of publication	García-Álvarez, Rocío; Zablocka, Maria; Crochet, Pascale; Duhayon, Carine; Majoral, Jean-Pierre; Cadierno, Victorio
Journal of publication	Green Chemistry
Year of publication	2013
Journal volume	15
Journal issue	9
Pages of publication	2447
a	15.0238 ± 0.0016 Å
b	11.6122 ± 0.001 Å
c	20.9195 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	3649.6 ± 0.6 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0953
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for all reflections	0.0941
Weighted residual factors for significantly intense reflections	0.0708
Weighted residual factors for all reflections included in the refinement	0.0708
Goodness-of-fit parameter for all reflections included in the refinement	1.1169
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7210452.cif
87708	2013-08-27	cif/ Adding structures of 7210452 via cif-deposit CGI script.	7210452.cif