Crystallography Open Database

Information card for entry 7221873

Preview

Coordinates	7221873.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	C5CL5N_100K
Chemical name	Pentachloropyridine
Formula	C5 Cl5 N
Calculated formula	C5 Cl5 N
SMILES	Clc1c(Cl)c(Cl)c(Cl)c(Cl)n1
Title of publication	Anisotropic displacement parameters from dispersion-corrected DFT methods and their experimental validation by temperature-dependent X-ray diffraction
Authors of publication	George, Janine; Wang, Ai; Deringer, Volker L.; Wang, Ruimin; Dronskowski, Richard; Englert, Ulli
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	38
Pages of publication	7414
a	5.3122 ± 0.0002 Å
b	5.177 ± 0.0002 Å
c	14.8307 ± 0.0006 Å
α	90°
β	99.493 ± 0.002°
γ	90°
Cell volume	402.28 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0446
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0906
Weighted residual factors for all reflections included in the refinement	0.0952
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
171012 (current)	2015-12-09	cif/ Updating files of 7221871, 7221872, 7221873, 7221874, 7221875 Original log message: Adding full bibliography for 7221871--7221875.cif.	7221873.cif
153658	2015-08-26	cif/ Adding structures of 7221871, 7221872, 7221873, 7221874, 7221875 via cif-deposit CGI script.	7221873.cif