Crystallography Open Database

Information card for entry 8103105

Preview

Coordinates	8103105.cif
External links	PubChem

Structure parameters

Formula	C17 H13 Cl N2 O3
Calculated formula	C17 H13 Cl N2 O3
SMILES	Clc1cc(c(cc1)O)C(=O)[O-].c1cc(ccn1)c1cc[nH+]cc1
Title of publication	Crystal structure of 4,4'-bipyridinium 5-chlorosalicylate, [C10H9N2][C7H4ClO3]
Authors of publication	Xiaolei Zhao; Lei Yang; Guanghua Li
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2011
Journal volume	226
Journal issue	1
Pages of publication	105
a	16.939 ± 0.004 Å
b	22.884 ± 0.005 Å
c	3.8661 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1498.6 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0604
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0862
Weighted residual factors for all reflections included in the refinement	0.0937
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
301880 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure.	8103105.cif
176728	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8103105.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8103105.cif
29039	2011-11-02	../uploads/cif-deposit/cod/cif Adding structures of 8103105 via cif-deposit CGI script.	8103105.cif