Crystallography Open Database

Information card for entry 7053235

Preview

Coordinates	7053235.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(2-imino-4-phenyl-1,3-thiazol-3-(2H)-yl)methyl phosphinate
Chemical name	(2-imino-4-phenyl-1,3-thiazol-3-(2H)-yl)methyl phosphinate
Formula	C11 H12 Cl3 N2 O2 P S
Calculated formula	C11 H12 Cl3 N2 O2 P S
SMILES	s1c(N)[n+](c(c1)c1ccccc1)CP(=O)[O-].ClC(Cl)Cl
Title of publication	New anellated 4H-1,4,2-diazaphospholes
Authors of publication	Betzl, Wolfgang; Hettstedt, Christina; Karaghiosoff, Konstantin
Journal of publication	New Journal of Chemistry
Year of publication	2013
Journal volume	37
Journal issue	2
Pages of publication	481
a	7.525 ± 0.0004 Å
b	7.8787 ± 0.0006 Å
c	14.2239 ± 0.0012 Å
α	99.852 ± 0.007°
β	100.646 ± 0.006°
γ	104.192 ± 0.006°
Cell volume	782.49 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0937
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.1118
Weighted residual factors for all reflections included in the refinement	0.1237
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180086 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/32.	7053235.cif
91414	2013-12-13	cif/ Adding structures of 7053235 via cif-deposit CGI script.	7053235.cif