Crystallography Open Database

Information card for entry 7209210

7209209 << 7209210 >> 7209211

Preview

Coordinates	7209210.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Potassium 3,5-dinitrobenzoate 4-(N,N'-dimethylamino)benzoic acid
Formula	C16 H14 K N3 O8
Calculated formula	C16 H14 K N3 O8
SMILES	[K+].c1(cc(cc(c1)N(=O)=O)N(=O)=O)C(=O)[O-].c1(ccc(cc1)N(C)C)C(=O)O
Title of publication	Building multi-component crystals from cations and co-crystals: the use of chaperones
Authors of publication	Bukenya, Shamim; Munshi, Tasnim; Scowen, Ian J.; Skyner, Rachael; Whitaker, Darren A.; Seaton, Colin C.
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	12
Pages of publication	2241
a	19.7525 ± 0.0003 Å
b	10.7903 ± 0.0002 Å
c	8.2793 ± 0.0001 Å
α	90°
β	99.556 ± 0.001°
γ	90°
Cell volume	1740.13 ± 0.05 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	0.0625
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.1072
Weighted residual factors for all reflections included in the refinement	0.1195
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
180423 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/92.	7209210.cif
75534	2013-03-10	cif/ Adding structures of 7209208, 7209209, 7209210, 7209211, 7209212, 7209213 via cif-deposit CGI script.	7209210.cif