Crystallography Open Database

Information card for entry 1557589

Preview

Coordinates	1557589.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2,2',3,4,4',5'-hexabromo-diphenyl ether
Formula	C12 H4 Br6 O
Calculated formula	C12 Br6 O
SMILES	Brc1c(Oc2ccc(Br)c(Br)c2Br)cc(Br)c(Br)c1
Title of publication	Synthesis and Characterization of Polybrominated Diphenyl Ethers ‒ Unlabelled and Radiolabelled Tetra-, Penta- and Hexabromodiphenyl Ethers
Authors of publication	Orn, Ulrika; Eriksson, Lars; Jakobsson, Eva; Bergman, Ake
Journal of publication	Acta Chemica Scandinavica
Year of publication	1996
Journal volume	50
Pages of publication	802 - 807
a	26.07 ± 0.04 Å
b	8.848 ± 0.018 Å
c	20.62 ± 0.03 Å
α	90°
β	139.61 ± 0.07°
γ	90°
Cell volume	3082 ± 10 Å³
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1147
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.0827
Weighted residual factors for all reflections included in the refinement	0.1058
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
249323 (current)	2020-03-12	cif/ Adding structures of 1557589 via cif-deposit CGI script.	1557589.cif