Crystallography Open Database

Information card for entry 4510606

Preview

Coordinates	4510606.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4-dimethylaminobenzoic acid 3,5-dinitrobenzoic acid
Chemical name	4-dimethylaminobenzoic acid 3,5-dinitrobenzoic acid
Formula	C16 H15 N3 O8
Calculated formula	C16 H15 N3 O8
SMILES	c1(C(=O)O)ccc(N(C)C)cc1.c1(C(=O)O)cc(N(=O)=O)cc(N(=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	14.469 ± 0.006 Å
b	6.995 ± 0.002 Å
c	16.938 ± 0.008 Å
α	90°
β	99.715 ± 0.016°
γ	90°
Cell volume	1689.7 ± 1.2 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	0.1114
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.0864
Weighted residual factors for all reflections included in the refinement	0.0995
Goodness-of-fit parameter for all reflections included in the refinement	1.142
Diffraction radiation type	neutron
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.	4510606.cif
113081	2014-05-08	cif/ Adding structures of 4510606 via cif-deposit CGI script.	4510606.cif