Crystallography Open Database

Information card for entry 4510613

Preview

Coordinates	4510613.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3,5-dinitrobenzoic acid
Formula	C7 H4 N2 O6
Calculated formula	C7 H4 N2 O6
Title of publication	Tuning Proton Disorder in 3,5-Dinitrobenzoic Acid Dimers: the Effect of Local Environment
Authors of publication	Jones, Andrew O. F.; Blagden, Nicholas; McIntyre, Garry J.; Parkin, Andrew; Seaton, Colin C.; Thomas, Lynne H.; Wilson, Chick C.
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	2
Pages of publication	497
a	10.0486 ± 0.0012 Å
b	8.8884 ± 0.0009 Å
c	9.5167 ± 0.0008 Å
α	90°
β	95.634 ± 0.003°
γ	90°
Cell volume	845.89 ± 0.15 Å³
Cell temperature	300 K
Ambient diffraction temperature	300 K
Number of distinct elements	4
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	0.0893
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1115
Weighted residual factors for all reflections included in the refinement	0.1282
Goodness-of-fit parameter for all reflections included in the refinement	0.975
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179653 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/06.	4510613.cif
113088	2014-05-08	cif/ Adding structures of 4510613 via cif-deposit CGI script.	4510613.cif