Information card for entry 4112853

Structure parameters

• Formula: C27 H38
• Calculated formula: C27 H38
• SMILES: C1(=C2C(=C3[C@@H]1C1C[C@@H]4C[C@H](C1)CC3C4)C1C[C@@H]3C[C@@H](CC2C3)C1)C(C)(C)C.C1(=C2C(=C3[C@H]1C1C[C@H]4C[C@@H](C1)CC3C4)C1C[C@H]3C[C@H](CC2C3)C1)C(C)(C)C
• Title of publication: Spin-Localized Cyclopentadienyl Radical Annelated with Homoadamantene Frameworks: Isolation, X-ray Crystal Structure, and ESR Characterization
• Authors of publication: Toshikazu Kitagawa; Kohei Ogawa; Koichi Komatsu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 9930 - 9931
• a: 6.503 ± 0.005 Å
• b: 15.317 ± 0.005 Å
• c: 20.9 ± 0.005 Å
• α: 97.944 ± 0.005°
• β: 93.392 ± 0.005°
• γ: 95.261 ± 0.005°
• Cell volume: 2047.7 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0943
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No