Crystallography Open Database

Information card for entry 4516908

Preview

Coordinates	4516908.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H11 Cl N4 O4
Calculated formula	C14 H11 Cl N4 O4
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	11.7902 ± 0.0005 Å
b	11.311 ± 0.0005 Å
c	12.3892 ± 0.0006 Å
α	90°
β	109.79 ± 0.001°
γ	90°
Cell volume	1554.63 ± 0.12 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0661
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.136
Weighted residual factors for all reflections included in the refinement	0.1422
Goodness-of-fit parameter for all reflections included in the refinement	1.525
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.	4516908.cif