Crystallography Open Database

Information card for entry 7234150

Preview

Coordinates	7234150.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H6.67 N1.33 O1.33
Calculated formula	C10 H6.66667 N1.33333 O1.33333
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	6.7365 ± 0.0001 Å
b	20.9912 ± 0.0005 Å
c	8.5808 ± 0.0002 Å
α	90°
β	94.757 ± 0.002°
γ	90°
Cell volume	1209.21 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0595
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1601
Weighted residual factors for all reflections included in the refinement	0.1631
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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.	7234150.cif
218837	2019-09-25	cif/ Adding structures of 7234149, 7234150, 7234151, 7234152 via cif-deposit CGI script.	7234150.cif