Information card for entry 4031733

Structure parameters

• Formula: C53 H42 N4 O2
• Calculated formula: C53 H42 N4 O2
• SMILES: O=C(NC12c3ccccc3C(c3c1cccc3)c1c2cc(c(c1)C)C)c1nc(ccc1)C(=O)NC12c3c(cccc3)C(c3c1cccc3)c1cc(c(cc21)C)C.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: 9.3576 ± 0.0019 Å
• b: 39.56 ± 0.008 Å
• c: 11.254 ± 0.002 Å
• α: 90°
• β: 99.55 ± 0.03°
• γ: 90°
• Cell volume: 4108.3 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0879
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.231
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No