Information card for entry 1574419

Structure parameters

• Chemical name: compound_6c
• Formula: C22 H32
• Calculated formula: C22 H32
• SMILES: C12=C([C@H]3[C@@H](C45[C@@H]1C1C[C@@H](C4)C[C@@H](C5)C1)CCCC3)CCCC2.C12=C([C@@H]3[C@H](C45[C@H]1C1C[C@H](C4)C[C@H](C5)C1)CCCC3)CCCC2
• Title of publication: Rh-catalyzed mechanochemical transfer hydrogenation for the synthesis of periphery-hydrogenated polycyclic aromatic compounds
• Authors of publication: Toyama, Yoshifumi; Nakamura, Takumu; Horikawa, Yushin; Morinaka, Yuta; Ono, Yohei; Yagi, Akiko; Itami, Kenichiro; Ito, Hideto
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 21
• Pages of publication: 9117 - 9124
• a: 9.5878 ± 0.0007 Å
• b: 17.3304 ± 0.0017 Å
• c: 20.2331 ± 0.0015 Å
• α: 90°
• β: 102.886 ± 0.008°
• γ: 90°
• Cell volume: 3277.3 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 2
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1014
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1933
• Weighted residual factors for all reflections included in the refinement: 0.2108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No