Information card for entry 4116336

Structure parameters

• Formula: C15 H12 O2
• Calculated formula: C15 H12 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: 8.998 ± 0.002 Å
• b: 13.605 ± 0.002 Å
• c: 11.056 ± 0.002 Å
• α: 90°
• β: 123.448 ± 0.009°
• γ: 90°
• Cell volume: 1129.3 ± 0.4 ų
• Cell temperature: 294 K
• Number of distinct elements: 3
• 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: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections included in the refinement: 2.27
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No