Crystallography Open Database

Information card for entry 7055171

Preview

Coordinates	7055171.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H7 Cl N2 S
Calculated formula	C7 H7 Cl N2 S
SMILES	Clc1cccc(c1)[NH3+].[S-]C#N
Title of publication	Detailed studies of the interaction of 3-chloroaniline with O,O′-diphenylphosphorylisothiocyanate
Authors of publication	Babashkina, Maria G.; Robeyns, Koen; Filinchuk, Yaroslav; Safin, Damir A.
Journal of publication	New J. Chem.
Year of publication	2016
Journal volume	40
Journal issue	2
Pages of publication	1230
a	15.742 ± 0.004 Å
b	7.7102 ± 0.0009 Å
c	7.0694 ± 0.0012 Å
α	90°
β	99.36 ± 0.02°
γ	90°
Cell volume	846.6 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1194
Residual factor for significantly intense reflections	0.0928
Weighted residual factors for significantly intense reflections	0.2066
Weighted residual factors for all reflections included in the refinement	0.2191
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
177896 (current)	2016-03-05	cif/ Updating files of 7055170, 7055171, 7055172, 7055173 Original log message: Adding full bibliography for 7055170--7055173.cif.	7055171.cif
170358	2015-11-17	cif/ Adding structures of 7055170, 7055171, 7055172, 7055173 via cif-deposit CGI script.	7055171.cif