Crystallography Open Database

Information card for entry 7234151

Preview

Coordinates	7234151.cif
Original paper (by DOI)	HTML

Structure parameters

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	7.7648 ± 0.0001 Å
b	25.7822 ± 0.0002 Å
c	5.89423 ± 0.00005 Å
α	90°
β	90°
γ	90°
Cell volume	1179.99 ± 0.02 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0319
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0798
Weighted residual factors for all reflections included in the refinement	0.0811
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
223560 (current)	2019-11-07	cif/ Updating files of 7234149, 7234150, 7234151, 7234152 Original log message: Adding full bibliography for 7234149--7234152.cif.	7234151.cif
218837	2019-09-25	cif/ Adding structures of 7234149, 7234150, 7234151, 7234152 via cif-deposit CGI script.	7234151.cif