Crystallography Open Database

Information card for entry 1544696

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Structure parameters

Chemical name	2,3-Dibromo-3-phenylpropanoic acid
Formula	C9 H8 Br2 O2
Calculated formula	C9 H8 Br2 O2
SMILES	Br[C@@H]([C@@H](Br)c1ccccc1)C(=O)O.Br[C@H]([C@H](Br)c1ccccc1)C(=O)O
Title of publication	2,3-Dibromo-3-phenylpropanoic acid: a monoclinic polymorph
Authors of publication	Howard, Trent R.; Mendez-deMello, Kaleh A.; Cardenas, Allan Jay P.
Journal of publication	IUCrData
Year of publication	2016
Journal volume	1
Journal issue	11
Pages of publication	x161885
a	5.5382 ± 0.0002 Å
b	28.864 ± 0.0013 Å
c	6.6112 ± 0.0003 Å
α	90°
β	111.935 ± 0.001°
γ	90°
Cell volume	980.32 ± 0.07 Å³
Cell temperature	106 ± 2 K
Ambient diffraction temperature	106 ± 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	0.0356
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0904
Weighted residual factors for all reflections included in the refinement	0.0925
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
188758 (current)	2016-11-30	cif/ hkl/ Adding structures of 1544696 via cif-deposit CGI script.	1544696.cif 1544696.hkl