Crystallography Open Database

Information card for entry 4503600

Preview

Coordinates	4503600.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	5.2868 ± 0.0001 Å
b	9.0544 ± 0.0003 Å
c	11.0476 ± 0.0004 Å
α	80.7188 ± 0.0012°
β	82.7611 ± 0.0013°
γ	79.9327 ± 0.0013°
Cell volume	511.27 ± 0.03 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0906
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1175
Weighted residual factors for all reflections included in the refinement	0.1335
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
179571 (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 4/50/36.	4503600.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4503600.cif
41659	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503600 via cif-deposit CGI script.	4503600.cif