Crystallography Open Database

Information card for entry 4116332

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Coordinates	Coordinates are not available: file is not found.
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H7 Br O2
Calculated formula	C9 H8 Br O2
Title of publication	Cubanecarboxylic Acids. Crystal Engineering Considerations and the Role of C-H...O Hydrogen Bonds in Determining O-H...O Networks
Authors of publication	Srinivasan S. Kuduva; Donald C. Craig; Ashwini Nangia; Gautam R. Desiraju
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	1936 - 1944
a	8.306 ± 0.003 Å
b	7.261 ± 0.002 Å
c	14.269 ± 0.006 Å
α	90°
β	113.13 ± 0.02°
γ	90°
Cell volume	791.4 ± 0.5 Å³
Cell temperature	294 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 significantly intense reflections	0.032
Weighted residual factors for all reflections included in the refinement	0.043
Goodness-of-fit parameter for all reflections included in the refinement	1.58
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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