Information card for entry 1556029

Structure parameters

• Formula: C94 H64 O2
• Calculated formula: C94 H64 O2
• SMILES: c1c(c(cc2c1C1c3c(C2C2=C1C(=O)C1=C(C4c5cc(c(cc5C1c1c4cc(c(c1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)C2=O)cc(c(c3)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: High-Yielding and Divergent Paradigm for the Synthesis of D_2h-Symmetric Octakis-Substituted Pentiptycenequinones.
• Authors of publication: Vadehra, Geeta S.; Jiang, Xing; Dotson, Jordan J.; Chu, Gong M.; Garcia-Garibay, Miguel A
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 7
• Pages of publication: 1838 - 1841
• a: 9.9734 ± 0.0002 Å
• b: 11.3386 ± 0.0002 Å
• c: 15.3837 ± 0.0002 Å
• α: 79.9686 ± 0.001°
• β: 85.4756 ± 0.0011°
• γ: 79.5603 ± 0.0011°
• Cell volume: 1682.69 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0517
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No