Crystallography Open Database

Information card for entry 7223986

Preview

Coordinates	7223986.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Perchloronaphthalene
Chemical name	Octachloronaphthalene
Formula	C10 Cl8
Calculated formula	C10 Cl8
SMILES	Clc1c(Cl)c(Cl)c(Cl)c2c1c(Cl)c(Cl)c(Cl)c2Cl
Title of publication	Cyclic π-electron delocalization in non-planar linear acenes.
Authors of publication	Dobrowolski, Michał A; Cyrański, Michał K; Wróbel, Zbigniew
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2016
Journal volume	18
Journal issue	17
Pages of publication	11813 - 11820
a	9.7244 ± 0.0012 Å
b	7.1739 ± 0.0008 Å
c	18.2816 ± 0.0017 Å
α	90°
β	98.317 ± 0.009°
γ	90°
Cell volume	1261.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	2
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0301
Residual factor for significantly intense reflections	0.0197
Weighted residual factors for significantly intense reflections	0.0252
Weighted residual factors for all reflections included in the refinement	0.0257
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
182802 (current)	2016-05-06	cif/ Updating files of 7223985, 7223986, 7223987, 7223988 Original log message: Adding full bibliography for 7223985--7223988.cif.	7223986.cif
174839	2016-01-23	cif/ Adding structures of 7223985, 7223986, 7223987, 7223988 via cif-deposit CGI script.	7223986.cif