Crystallography Open Database

Information card for entry 7234152

Preview

Coordinates	7234152.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	III
Chemical name	1-naphtyl pyridine-2-carboxylate
Formula	C16 H11 N O2
Calculated formula	C16 H11 N O2
Title of publication	Exploration of relative π-electron localization in naphthalene aromatic rings by C‒H⋯π interactions: experimental evidence, computational criteria, and database analysis
Authors of publication	Samie, Ali; Salimi, Alireza; Garrison, Jered C.
Journal of publication	CrystEngComm
Year of publication	2019
Journal volume	21
Journal issue	42
Pages of publication	6432
a	15.21 ± 0.04 Å
b	8.42 ± 0.02 Å
c	20.22 ± 0.05 Å
α	90°
β	90°
γ	90°
Cell volume	2590 ± 11 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1096
Residual factor for significantly intense reflections	0.0991
Weighted residual factors for significantly intense reflections	0.2867
Weighted residual factors for all reflections included in the refinement	0.3057
Goodness-of-fit parameter for all reflections included in the refinement	1.168
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
223560 (current)	2019-11-07	cif/ Updating files of 7234149, 7234150, 7234151, 7234152 Original log message: Adding full bibliography for 7234149--7234152.cif.	7234152.cif
218837	2019-09-25	cif/ Adding structures of 7234149, 7234150, 7234151, 7234152 via cif-deposit CGI script.	7234152.cif