Crystallography Open Database

Information card for entry 7226478

Preview

Structure parameters

Common name	Dichlorophosphanyl Isocyanate
Formula	C Cl2 N O P
Calculated formula	C Cl2 N O P
SMILES	ClP(Cl)N=C=O
Title of publication	Dichlorophosphanyl isocyanate - spectroscopy, conformation and molecular structure in the gas phase and the solid state.
Authors of publication	Li, Dingqing; Schwabedissen, Jan; Stammler, Hans-Georg; Mitzel, Norbert W.; Willner, Helge; Zeng, Xiaoqing
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2016
Journal volume	18
Journal issue	37
Pages of publication	26245 - 26253
a	10.8078 ± 0.0006 Å
b	6.1587 ± 0.0003 Å
c	7.7148 ± 0.0004 Å
α	90°
β	104.196 ± 0.005°
γ	90°
Cell volume	497.83 ± 0.05 Å³
Cell temperature	95 ± 0.8 K
Ambient diffraction temperature	95 ± 0.8 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	0.0315
Residual factor for significantly intense reflections	0.0286
Weighted residual factors for significantly intense reflections	0.0698
Weighted residual factors for all reflections included in the refinement	0.0717
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7226478.cif
187203	2016-10-08	cif/ Updating files of 7226478 Original log message: Adding full bibliography for 7226478.cif.	7226478.cif
186215	2016-09-06	cif/ Adding structures of 7226478 via cif-deposit CGI script.	7226478.cif