Crystallography Open Database

Information card for entry 4501194

Preview

Coordinates	4501194.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H22 N4 O10
Calculated formula	C27 H22 N4 O10
SMILES	[O-]C(=O)c1c(Nc2ccc(cc2)C)[nH+]ccc1.O=N(=O)c1cc(C(=O)O)ccc1.OC(=O)c1cc(N(=O)=O)ccc1
Title of publication	Neutral and Zwitterionic Polymorphs of 2-(p-Tolylamino)nicotinic Acid
Authors of publication	Nath, Naba K.; Kumar, S. Sudalai; Nangia, Ashwini
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	10
Pages of publication	4594
a	7.8 ± 0.0008 Å
b	13.0415 ± 0.0016 Å
c	14.0098 ± 0.0015 Å
α	64.87 ± 0.011°
β	86.132 ± 0.009°
γ	85.992 ± 0.009°
Cell volume	1286 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0616
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.1033
Weighted residual factors for all reflections included in the refinement	0.1099
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179542 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/11.	4501194.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501194.cif
34802	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4501194 via cif-deposit CGI script.	4501194.cif