Information card for entry 7158832

Structure parameters

• Common name: TripPh(NH2)2
• Chemical name: (diaminophenyl)triptycene
• Formula: C26 H20 N2
• Calculated formula: C26 H20 N2
• SMILES: Nc1cc(cc(N)c1)C12c3ccccc3C(c3c1cccc3)c1c2cccc1
• Title of publication: Design of Rotational Potential in Phenyltriptycene Molecular Rotor by Exploiting CH/π-Interaction between Tripticil Hydrogen and Phenyl
• Authors of publication: Inami, Hazuki; Inagaki, Yusuke; Setaka, Wataru
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 8.5809 ± 0.0001 Å
• b: 16.4594 ± 0.0003 Å
• c: 20.4778 ± 0.0004 Å
• α: 105.107 ± 0.001°
• β: 97.673 ± 0.001°
• γ: 96.14 ± 0.001°
• Cell volume: 2736.72 ± 0.08 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: 0.0539
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No