Information card for entry 1519186

Structure parameters

• Formula: C28 H20 O8
• Calculated formula: C28 H20 O8
• SMILES: O1[C@]2(c3oc4c(c(=O)c3[C@@H]1C1C2([C@]2(O[C@@H]1c1c2oc2c(c1=O)cccc2)C)C(=O)OC)cccc4)C.O1[C@@]2(c3oc4c(c(=O)c3[C@H]1C1C2([C@@]2(O[C@H]1c1c2oc2c(c1=O)cccc2)C)C(=O)OC)cccc4)C
• Title of publication: C28H20O8
• Authors of publication: Gabbut, C.D.; Hepworth, John D.; Hibbs, Dai. E.; Hursthouse, Michael B.; Lamond, Steven J.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 1997
• Pages of publication: 792
• a: 7.52 ± 0.005 Å
• b: 13.984 ± 0.004 Å
• c: 21.53 ± 0.002 Å
• α: 102.71 ± 0.03°
• β: 93.44 ± 0.08°
• γ: 94.76 ± 0.02°
• Cell volume: 2193.8 ± 1.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.141
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 0.523
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No