Crystallography Open Database

Information card for entry 4503598

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Coordinates	4503598.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	O=C(O)c1c(Nc2ccccc2)nccc1
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	9.9111 ± 0.0001 Å
b	10.1907 ± 0.0002 Å
c	11.2941 ± 0.0002 Å
α	96.7598 ± 0.0006°
β	114.239 ± 0.0007°
γ	96.655 ± 0.0006°
Cell volume	1015.79 ± 0.03 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 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	0.0719
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1326
Weighted residual factors for all reflections included in the refinement	0.149
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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