Information card for entry 4031729

Structure parameters

• Formula: C51 H37 N5 O2
• Calculated formula: C51 H37 N5 O2
• SMILES: O=C(NC12c3ccccc3C(c3c1cccc3)c1c2cccc1)c1nc(ccc1)C(=O)NC12c3ccccc3C(c3c1cccc3)c1c2cccc1.N#CC.N#CC
• Title of publication: 2,6-Pyridodicarboxamide-Bridged Triptycene Molecular Transmission Devices: Converting Rotation to Rocking Vibration.
• Authors of publication: Wang, Guangxia; Ma, Lishuang; Xiang, Junfeng; Wang, Ying; Chen, Xuebo; Che, Yanke; Jiang, Hua
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 22
• Pages of publication: 11302 - 11312
• a: 9.009 ± 0.003 Å
• b: 14.683 ± 0.005 Å
• c: 15.413 ± 0.005 Å
• α: 84.335 ± 0.01°
• β: 78.411 ± 0.01°
• γ: 80.118 ± 0.01°
• Cell volume: 1963.3 ± 1.1 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 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: 0.1076
• Residual factor for significantly intense reflections: 0.0795
• Weighted residual factors for significantly intense reflections: 0.1524
• Weighted residual factors for all reflections included in the refinement: 0.1679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No