Crystallography Open Database

Information card for entry 2233248

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Structure parameters

Chemical name	2-(Dibromomethyl)benzoic acid
Formula	C8 H6 Br2 O2
Calculated formula	C8 H6 Br2 O2
SMILES	BrC(Br)c1ccccc1C(=O)O
Title of publication	2-(Dibromomethyl)benzoic acid
Authors of publication	Lin, Hong-Yi; Fang, Sin-Kai; Chen, Kew-Yu
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	1
Pages of publication	o109
a	4.9988 ± 0.0006 Å
b	25.617 ± 0.003 Å
c	7.1844 ± 0.0008 Å
α	90°
β	97.709 ± 0.01°
γ	90°
Cell volume	911.68 ± 0.18 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1645
Residual factor for significantly intense reflections	0.0908
Weighted residual factors for significantly intense reflections	0.1992
Weighted residual factors for all reflections included in the refinement	0.2268
Goodness-of-fit parameter for all reflections included in the refinement	1.125
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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