Information card for entry 4023542

Structure parameters

• Formula: C30 H36 O
• Calculated formula: C30 H36 O
• SMILES: [C@H]12C3[C@@]4(C(c5ccccc5)=C5C=3C3C[C@H]6CC5C[C@@H](C3)C6)C[C@H](C[C@@H](C1)C[C@@H]4OC)C2.[C@@H]12C3[C@]4(C(c5ccccc5)=C5C=3C3C[C@@H]6CC5C[C@H](C3)C6)C[C@@H](C[C@H](C1)C[C@H]4OC)C2
• Title of publication: Generation and Reaction of a Phenyl-Substituted Cyclopentadienyl Cation Annelated with Two Homoadamantene Frameworks
• Authors of publication: Kohei Ogawa; Shinya Minegishi; Koichi Komatsu; Toshikazu Kitagawa
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 5248 - 5254
• a: 16.001 ± 0.002 Å
• b: 9.9744 ± 0.0014 Å
• c: 14.124 ± 0.002 Å
• α: 90°
• β: 95.655 ± 0.003°
• γ: 90°
• Cell volume: 2243.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No