Crystallography Open Database

Information card for entry 2229461

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Structure parameters

Chemical name	4,6-Dibromo-2,3-dimethylphenol
Formula	C8 H8 Br2 O
Calculated formula	C8 H8 Br2 O
SMILES	Brc1c(c(c(c(Br)c1)C)C)O
Title of publication	4,6-Dibromo-2,3-dimethylphenol
Authors of publication	Liu, Qiaoru; Wang, Jungang; Xue, Weijian; Li, Qi
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	3
Pages of publication	o712
a	7.3604 ± 0.0005 Å
b	4.431 ± 0.0006 Å
c	14.0245 ± 0.001 Å
α	90°
β	92.482 ± 0.001°
γ	90°
Cell volume	456.97 ± 0.08 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0468
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0851
Weighted residual factors for all reflections included in the refinement	0.0899
Goodness-of-fit parameter for all reflections included in the refinement	0.992
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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