Crystallography Open Database

Information card for entry 2200951

2200950 << 2200951 >> 2200952

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Structure parameters

Common name	Dibromothymoquinone
Chemical name	2,5-Dibromo-3-methyl-6-isopropyl-1,4-benzoquinone
Formula	C10 H10 Br2 O2
Calculated formula	C10 H10 Br2 O2
SMILES	O=C1C(=C(C)C(=O)C(=C1C(C)C)Br)Br
Title of publication	2,5-Dibromo-6-isopropyl-3-methyl-<i>p</i>-benzoquinone
Authors of publication	Lothar Esser; Zbyszek Otwinowski; Hoeon Kim
Journal of publication	Acta Crystallographica Section E
Year of publication	2002
Journal volume	58
Journal issue	2
Pages of publication	o170 - o171
a	5.4507 ± 0.0002 Å
b	18.5945 ± 0.0009 Å
c	11.4256 ± 0.0006 Å
α	90°
β	100.941 ± 0.003°
γ	90°
Cell volume	1136.97 ± 0.09 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0261
Residual factor for significantly intense reflections	0.0244
Weighted residual factors for significantly intense reflections	0.0633
Weighted residual factors for all reflections included in the refinement	0.0643
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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