Crystallography Open Database

Information card for entry 4516906

Preview

Structure parameters

Formula	C14 H11 Cl N2 O6
Calculated formula	C14 H11 Cl N2 O6
SMILES	Clc1c(ccc(N(=O)=O)c1)C(=O)[O-].OC(=O)c1ccc([NH3+])cc1
Title of publication	Solid-State Versatility of the Molecular Salts/Cocrystals of 2-Chloro-4-nitrobenzoic Acid: A Case Study on Halogen Bonds.
Authors of publication	Oruganti, Madhavi; Nechipadappu, Sunil Kumar; Khade, Pavan A.; Trivedi, Darshak R.
Journal of publication	ACS omega
Year of publication	2017
Journal volume	2
Journal issue	10
Pages of publication	7146 - 7162
a	7.2428 ± 0.0003 Å
b	13.052 ± 0.0006 Å
c	29.5375 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	2792.3 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0516
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1616
Weighted residual factors for all reflections included in the refinement	0.167
Goodness-of-fit parameter for all reflections included in the refinement	1.354
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4516906.cif
239626	2019-11-24	cif/ Adding structures of 4516904, 4516905, 4516906, 4516907, 4516908, 4516909, 4516910, 4516911 via cif-deposit CGI script.	4516906.cif