Crystallography Open Database

Information card for entry 7245996

Preview

Coordinates	7245996.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 N2 O2
Calculated formula	C16 H12 N2 O2
SMILES	[O-]C(=O)c1c([nH+]ccc1)Nc1cccc2ccccc12
Title of publication	π–π stacking in the polymorphism of 2-(naphthalenylamino)-nicotinic acids and a comparison with their analogues
Authors of publication	Li, Yuping; Tao, Yang; Zhoujin, Yunping; Zhao, Fang; Liang, Peng-Yu; Parkin, Sean; Li, Tonglei; Zhou, Pan-Pan; Long, Sihui
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	3
Pages of publication	432 - 443
a	3.9181 ± 0.0006 Å
b	24.592 ± 0.003 Å
c	13.0589 ± 0.0012 Å
α	90°
β	96.386 ± 0.011°
γ	90°
Cell volume	1250.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0706
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1209
Weighted residual factors for all reflections included in the refinement	0.1407
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281459 (current)	2023-03-04	cif/ Updating files of 7245996, 7245997, 7245998, 7245999, 7246000, 7246001 Original log message: Adding full bibliography for 7245996--7246001.cif.	7245996.cif
279842	2022-12-13	cif/ Adding structures of 7245996, 7245997, 7245998, 7245999, 7246000, 7246001 via cif-deposit CGI script.	7245996.cif