Crystallography Open Database

Information card for entry 1540706

Preview

Coordinates	1540706.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H5 N O4
Calculated formula	C7 H5 N O4
Title of publication	Inter- and Intramolecular Interactions in Crystalline 2-Nitrobenzoic Acid-An Experimental and Theoretical QTAIM Analysis.
Authors of publication	Zhurov, Vladimir V.; Pinkerton, A. Alan
Journal of publication	The journal of physical chemistry. A
Year of publication	2015
Journal volume	119
Journal issue	52
Pages of publication	13092 - 13100
a	4.9472 ± 0.0002 Å
b	7.4767 ± 0.0003 Å
c	10.3691 ± 0.0003 Å
α	68.856 ± 0.003°
β	86.708 ± 0.002°
γ	70.864 ± 0.003°
Cell volume	337.15 ± 0.02 Å³
Cell temperature	20 ± 0.1 K
Ambient diffraction temperature	20 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.014
Residual factor for significantly intense reflections	0.014
Weighted residual factors for all reflections included in the refinement	0.016
RFsqd	0.0158
Goodness-of-fit parameter for all reflections included in the refinement	1.341
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
173598 (current)	2016-01-06	cif/ Updating files of 1540706 Original log message: Adding full bibliography for 1540706.cif.	1540706.cif
171580	2015-12-18	cif/ Adding structures of 1540706 via cif-deposit CGI script.	1540706.cif