Crystallography Open Database

Information card for entry 4503599

Preview

Coordinates	4503599.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(Phenylamino)nicotinic acid
Formula	C12 H10 N2 O2
Calculated formula	C12 H10 N2 O2
SMILES	n1c(c(ccc1)C(=O)O)Nc1ccccc1
Title of publication	Polymorphism and Phase Behaviors of 2-(Phenylamino)nicotinic Acid
Authors of publication	Long, Sihui; Parkin, Sean; Siegler, Maxime A.; Cammers, Arthur; Li, Tonglei
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	11
Pages of publication	4006
a	21.48 ± 0.002 Å
b	7.205 ± 0.0008 Å
c	28.057 ± 0.003 Å
α	90°
β	110.467 ± 0.003°
γ	90°
Cell volume	4068.1 ± 0.7 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0409
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.1127
Weighted residual factors for all reflections included in the refinement	0.1142
Goodness-of-fit parameter for all reflections included in the refinement	1.123
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179569 (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 4/50/35.	4503599.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4503599.cif
41658	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503599 via cif-deposit CGI script.	4503599.cif