Information card for entry 4023539

Structure parameters

• Formula: C29 H33 Cl
• Calculated formula: C29 H33 Cl
• SMILES: Cl[C@]12C(=C3C(=C1C1C[C@H]4C[C@H](CC2C4)C1)C1C[C@H]2C[C@H](CC3C2)C1)c1ccccc1.Cl[C@@]12C(=C3C(=C1C1C[C@@H]4C[C@@H](CC2C4)C1)C1C[C@@H]2C[C@@H](CC3C2)C1)c1ccccc1
• 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: 6.5347 ± 0.0013 Å
• b: 10.784 ± 0.002 Å
• c: 15.777 ± 0.003 Å
• α: 74.79 ± 0.004°
• β: 82.116 ± 0.004°
• γ: 81.619 ± 0.004°
• Cell volume: 1055.7 ± 0.4 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: 0.0576
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No