Information card for entry 1519199

Structure parameters

• Formula: C58 H52 O6.5
• Calculated formula: C58 H52 O6.5
• SMILES: O(c1ccc(C(=C2C([C@H]([C@@]3(c4c(C(=O)C=C3C)cccc4)C)[C@H]2[C@@]2(c3ccccc3C(=O)C=C2C)C)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1)C.O.O(c1ccc(C(=C2C([C@@H]([C@]3(c4c(C(=O)C=C3C)cccc4)C)[C@@H]2[C@]2(c3ccccc3C(=O)C=C2C)C)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1)C.O
• Title of publication: C58H52O6.5
• Authors of publication: Heron, Mark (B.M.); Light, Mark E.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 1998
• Pages of publication: 750
• a: 28.5785 ± 0.0004 Å
• b: 17.9547 ± 0.0003 Å
• c: 22.7496 ± 0.0003 Å
• α: 90°
• β: 118.649 ± 0.001°
• γ: 90°
• Cell volume: 10244.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0974
• Residual factor for significantly intense reflections: 0.0803
• Weighted residual factors for significantly intense reflections: 0.2323
• Weighted residual factors for all reflections included in the refinement: 0.2553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No