Information card for entry 1507529

Structure parameters

• Chemical name: 1,3-diphenyladamantane ?
• Formula: C22 H24
• Calculated formula: C22 H24
• SMILES: C12(CC3(CC(C2)CC(C1)C3)c1ccccc1)c1ccccc1
• Title of publication: Long-Range Magnetic Interactions intrans-1,4-Cyclohexylene- and 1,3-Adamantylene-bis(p-nitrenylbenzene) by π−σ−π Hyperconjugation
• Authors of publication: Tukada, Hideyuki; Mochizuki, Katsura
• Journal of publication: Organic Letters
• Year of publication: 2001
• Journal volume: 3
• Journal issue: 21
• Pages of publication: 3305
• a: 18.995 ± 0.005 Å
• b: 18.995 ± 0.005 Å
• c: 7.835 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2448.2 ± 1.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 2
• Space group number: 159
• Hermann-Mauguin space group symbol: P 3 1 c
• Hall space group symbol: P 3 -2c
• Residual factor for all reflections: 0.13
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No