Crystallography Open Database

Information card for entry 4510615

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Structure parameters

Chemical name	3,5-dinitrobenzoic acid
Formula	C7 H4 N2 O6
Calculated formula	C7 H4 N2 O6
SMILES	O=N(=O)c1cc(N(=O)=O)cc(C(=O)O)c1
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	20.3727 ± 0.0012 Å
b	8.7522 ± 0.0004 Å
c	9.6991 ± 0.0006 Å
α	90°
β	110.093 ± 0.002°
γ	90°
Cell volume	1624.15 ± 0.16 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0314
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0839
Weighted residual factors for all reflections included in the refinement	0.0852
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4510615.cif
179653	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.	4510615.cif
113090	2014-05-08	cif/ Adding structures of 4510615 via cif-deposit CGI script.	4510615.cif