Information card for entry 4117324

Structure parameters

• Formula: C80 H62 Cl2 N4
• Calculated formula: C68 H52 N4
• SMILES: n1c2c(cc(cc2n2c1c1nc3c(cc(cc3n1CC2)C(C)(C)C)C#CC12c3ccccc3C(c3c1cccc3)c1c2cccc1)C(C)(C)C)C#CC12c3ccccc3C(c3c1cccc3)c1c2cccc1
• Title of publication: Molecular Spur Gears Comprising Triptycene Rotators and Bibenzimidazole-Based Stators
• Authors of publication: Derik K. Frantz; Anthony Linden; Kim K. Baldridge; Jay S. Siegel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 1528 - 1535
• a: 11.5249 ± 0.0003 Å
• b: 17.7132 ± 0.0005 Å
• c: 18.2114 ± 0.0005 Å
• α: 65.7496 ± 0.0016°
• β: 86.9628 ± 0.0017°
• γ: 77.0815 ± 0.0015°
• Cell volume: 3300.72 ± 0.16 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1116
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.2331
• Weighted residual factors for all reflections included in the refinement: 0.2575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No