Information card for entry 1519309

Structure parameters

• Formula: C16 H14 O7
• Calculated formula: C16 H14 O7
• SMILES: c12cc(cc(c1c(=O)c(co2)c1cc(c(cc1)O)O)O)OC.O
• Title of publication: C16H14O7
• Authors of publication: Ward, Robert S.; Light, Mark E.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2001
• Pages of publication: 727
• a: 16.4355 ± 0.0003 Å
• b: 13.0381 ± 0.0002 Å
• c: 6.5149 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1396.06 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 0.889
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No