Crystallography Open Database

Information card for entry 4516904

Preview

Coordinates	4516904.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 Cl N2 O6
Calculated formula	C14 H11 Cl N2 O6
SMILES	Clc1c(ccc(N(=O)=O)c1)C(=O)[O-].O=C(O)c1c([NH3+])cccc1
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	8.1717 ± 0.0014 Å
b	8.2522 ± 0.0014 Å
c	10.8564 ± 0.0018 Å
α	79.563 ± 0.002°
β	89.113 ± 0.002°
γ	83.6 ± 0.002°
Cell volume	715.5 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0594
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1341
Weighted residual factors for all reflections included in the refinement	0.1446
Goodness-of-fit parameter for all reflections included in the refinement	0.922
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
239626 (current)	2019-11-24	cif/ Adding structures of 4516904, 4516905, 4516906, 4516907, 4516908, 4516909, 4516910, 4516911 via cif-deposit CGI script.	4516904.cif