Crystallography Open Database

Information card for entry 7055172

Preview

Coordinates	7055172.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 Cl N O4 P
Calculated formula	C21 H20 Cl N O4 P
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	6.7856 ± 0.0006 Å
b	11.797 ± 0.005 Å
c	15.113 ± 0.004 Å
α	67.8 ± 0.03°
β	80.388 ± 0.017°
γ	74.82 ± 0.02°
Cell volume	1077.9 ± 0.6 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0576
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1293
Weighted residual factors for all reflections included in the refinement	0.1417
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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.	7055172.cif
170358	2015-11-17	cif/ Adding structures of 7055170, 7055171, 7055172, 7055173 via cif-deposit CGI script.	7055172.cif