Information card for entry 4031077

Structure parameters

• Formula: C28 H14
• Calculated formula: C28 H14
• SMILES: C12(c3ccccc3C(c3c1cccc3)(c1c2cccc1)C#CC#C)C#CC#C
• Title of publication: Arrays of Molecular Rotors with Triptycene Stoppers: Surface Inclusion in Hexagonal Tris(o-phenylenedioxy)cyclotriphosphazene.
• Authors of publication: Kaleta, Jiří; Dron, Paul I.; Zhao, Ke; Shen, Yongqiang; Císařová, Ivana; Rogers, Charles T.; Michl, Josef
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 12
• Pages of publication: 6173 - 6192
• a: 15.365 ± 0.003 Å
• b: 14.272 ± 0.003 Å
• c: 16.775 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3678.6 ± 1.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 2
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1456
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No