Crystallography Open Database

Information card for entry 2311979

2311978 << 2311979 >> 2311980

Preview

Coordinates	2311979.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Pentachloropyridine <i>N</i>-oxide
Formula	C5 Cl5 N O
Calculated formula	C5 Cl5 N O
SMILES	Clc1c(Cl)c(Cl)n(=O)c(Cl)c1Cl
Title of publication	N-Oxide-N-oxide interactions and Cl...Cl halogen bonds in pentachloropyridine N-oxide: the many-body approach to interactions in the crystal state.
Authors of publication	Wzgarda-Raj, Kinga; Rybarczyk-Pirek, Agnieszka J; Wojtulewski, Sławomir; Palusiak, Marcin
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2018
Journal volume	74
Journal issue	Pt 2
Pages of publication	113 - 119
a	8.5852 ± 0.0002 Å
b	17.0639 ± 0.0004 Å
c	5.9883 ± 0.0002 Å
α	90°
β	106.936 ± 0.003°
γ	90°
Cell volume	839.22 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0364
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0816
Weighted residual factors for all reflections included in the refinement	0.0848
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
246198 (current)	2019-12-26	cif/ Adding structures of 2311979 via cif-deposit CGI script.	2311979.cif