Crystallography Open Database

Information card for entry 4029745

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Structure parameters

Formula	C14 H10 Br4 O2
Calculated formula	C14 H10 Br4 O2
SMILES	Brc1c2c([C@H](O)[C@H](Br)[C@H](Br)[C@H]2O)c(Br)c2c1cccc2.Brc1c2c([C@@H](O)[C@@H](Br)[C@@H](Br)[C@@H]2O)c(Br)c2c1cccc2
Title of publication	Functionalization of anthracene: A selective route to brominated 1,4-anthraquinones.
Authors of publication	Berkil Akar, Kiymet; Cakmak, Osman; Büyükgüngör, Orhan; Sahin, Ertan
Journal of publication	Beilstein journal of organic chemistry
Year of publication	2011
Journal volume	7
Pages of publication	1036 - 1045
a	7.9547 ± 0.0004 Å
b	11.9678 ± 0.0004 Å
c	15.5015 ± 0.0006 Å
α	90 ± 0°
β	101.144 ± 0.0021°
γ	90 ± 0°
Cell volume	1447.92 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1022
Residual factor for significantly intense reflections	0.0686
Weighted residual factors for significantly intense reflections	0.0876
Weighted residual factors for all reflections included in the refinement	0.0952
Goodness-of-fit parameter for all reflections included in the refinement	1.217
Diffraction radiation probe	x-ray
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4029745.cif
178476	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/97.	4029745.cif
120268	2014-07-14	cif/ Adding structures of 4029745 via cif-deposit CGI script.	4029745.cif