Information card for entry 4026480

Structure parameters

• Formula: C30 H35 Cl2 F6 O Sb
• Calculated formula: C30 H35 Cl2 F6 O Sb
• SMILES: [Sb](F)(F)(F)(F)(F)[F-].ClCCl.[o+]1c2c(c3C4C[C@@H]5CC(c3c1c1ccccc1)C[C@H](C4)C5)C1C[C@H]3CC2C[C@H](C3)C1
• Title of publication: Allyl Radical Nature of a Phenylcyclopentadienyl Radical Annelated with Two Homoadamantene Frameworks
• Authors of publication: Kohei Ogawa; Koichi Komatsu; Toshikazu Kitagawa
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 6095 - 6100
• a: 13.787 ± 0.003 Å
• b: 15.652 ± 0.004 Å
• c: 15.063 ± 0.004 Å
• α: 90°
• β: 112.361 ± 0.004°
• γ: 90°
• Cell volume: 3006.1 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0949
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.1628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No