Crystallography Open Database

Information card for entry 4116331

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Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H7 Cl O2
Calculated formula	C9 H7 Cl 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	7.175 ± 0.004 Å
b	25.233 ± 0.008 Å
c	8.394 ± 0.004 Å
α	90°
β	90.6 ± 0.02°
γ	90°
Cell volume	1519.6 ± 1.2 Å³
Cell temperature	294 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 significantly intense reflections	0.045
Weighted residual factors for all reflections included in the refinement	0.057
Goodness-of-fit parameter for all reflections included in the refinement	1.89
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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