Information card for entry 4031079

Structure parameters

• Formula: C36 H44 Cl2
• Calculated formula: C36 H44 Cl2
• SMILES: C12(C#Cc3c(c(c(cc3)C#CC34CC5(CC(C3)(CC(C4)(C5)C)C)C)Cl)Cl)CC3(CC(C1)(CC(C2)(C3)C)C)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: 11.5848 ± 0.0003 Å
• b: 19.1308 ± 0.0005 Å
• c: 13.8902 ± 0.0003 Å
• α: 90°
• β: 97.353 ± 0.001°
• γ: 90°
• Cell volume: 3053.12 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No