Crystallography Open Database

Information card for entry 1559272

Preview

Coordinates	1559272.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H4 Br4
Calculated formula	C10 H4 Br4
SMILES	Brc1ccc(Br)c2c(Br)ccc(Br)c12
Title of publication	Crystal Structure Refinement of 1,4,5,8-Tetrabromonaphthalene: A Twisted Chiral Naphthalene Induced by Steric Repulsion
Authors of publication	HOSSAIN, Md Awlad; HIRABAYASHI, Kazunori; NISHINAGA, Tohru; SHIMIZU, Toshio; SUGIURA, Ken-ichi
Journal of publication	X-ray Structure Analysis Online
Year of publication	2020
Journal volume	36
Journal issue	0
Pages of publication	35 - 37
a	9.47 ± 0.003 Å
b	15.53 ± 0.004 Å
c	7.34 ± 0.002 Å
α	90°
β	92.147 ± 0.009°
γ	90°
Cell volume	1078.7 ± 0.5 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	3
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	0.0332
Residual factor for significantly intense reflections	0.0249
Weighted residual factors for significantly intense reflections	0.0555
Weighted residual factors for all reflections included in the refinement	0.0572
Goodness-of-fit parameter for all reflections included in the refinement	0.715
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1559272.html