Crystallography Open Database

Information card for entry 7223987

Preview

Coordinates	7223987.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Perbromonaphthalene
Chemical name	Octabromonaphthalene
Formula	C10 Br8
Calculated formula	C10 Br8
SMILES	c1(c(c(c(Br)c2c(c(c(c(Br)c12)Br)Br)Br)Br)Br)Br
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	11.3832 ± 0.0004 Å
b	7.8114 ± 0.0003 Å
c	16.5506 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1471.66 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	2
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0148
Residual factor for significantly intense reflections	0.0109
Weighted residual factors for significantly intense reflections	0.0223
Weighted residual factors for all reflections included in the refinement	0.0227
Goodness-of-fit parameter for all reflections included in the refinement	0.864
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.	7223987.cif
174839	2016-01-23	cif/ Adding structures of 7223985, 7223986, 7223987, 7223988 via cif-deposit CGI script.	7223987.cif