Crystallography Open Database

Information card for entry 4516910

Preview

Coordinates	4516910.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H10 Cl N3 O4
Calculated formula	C12 H10 Cl N3 O4
SMILES	Clc1c(C(=O)[O-])ccc(N(=O)=O)c1.[nH+]1c(N)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	5.7224 ± 0.0004 Å
b	10.5903 ± 0.0007 Å
c	11.2992 ± 0.0007 Å
α	95.938 ± 0.001°
β	103.751 ± 0.001°
γ	94.742 ± 0.001°
Cell volume	657.47 ± 0.08 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	0.0384
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0878
Weighted residual factors for all reflections included in the refinement	0.0955
Goodness-of-fit parameter for all reflections included in the refinement	0.625
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.	4516910.cif