Information card for entry 2017113

Structure parameters

• Chemical name: 1,3,5-Triphenyladamantane
• Formula: C28 H28
• Calculated formula: C28 H28
• SMILES: c1ccc(cc1)C12CC3CC(C2)(CC(C1)(C3)c1ccccc1)c1ccccc1
• Title of publication: 1,3,5-Triphenyladamantane and 1,3,5,7-tetraphenyladamantane
• Authors of publication: Boldog, Ishtvan; Lysenko, Andrey B.; Rusanov, Eduard B.; Chernega, Alexander N.; Domasevitch, Konstantin V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o248 - o252
• a: 13.023 ± 0.0004 Å
• b: 13.023 ± 0.0004 Å
• c: 19.8046 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2908.8 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 2
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes