Crystallography Open Database

Information card for entry 7223135

Preview

Coordinates	7223135.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H10 Cl2 N2 O3
Calculated formula	C12 H10 Cl2 N2 O3
Title of publication	Intermolecular OHN hydrogen bond with proton moving in 3-methylpyridinium 2,6-dichloro-4-nitrophenolate
Authors of publication	Majerz, Irena; Gutmann, Matthias
Journal of publication	RSC Adv.
Year of publication	2015
a	7.911 ± 0.002 Å
b	23.76 ± 0.008 Å
c	7.502 ± 0.003 Å
α	90°
β	112.33 ± 0.02°
γ	90°
Cell volume	1304.4 ± 0.8 Å³
Cell temperature	290 K
Ambient diffraction temperature	290 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	0.0817
Residual factor for significantly intense reflections	0.072
Weighted residual factors for significantly intense reflections	0.151
Weighted residual factors for all reflections included in the refinement	0.1525
Goodness-of-fit parameter for significantly intense reflections	3.01
Goodness-of-fit parameter for all reflections included in the refinement	2.87
Diffraction radiation probe	neutron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7223135.cif
169968	2015-11-03	cif/ Adding structures of 7223125, 7223126, 7223127, 7223128, 7223129, 7223130, 7223131, 7223132, 7223133, 7223134, 7223135 via cif-deposit CGI script.	7223135.cif