Information card for entry 4031730

Structure parameters

• Formula: C59 H55 N3 O2
• Calculated formula: C59 H55 N3 O2
• SMILES: O=C(NC12c3c(C(c4c1cc(c(c4)C)C)c1c2cc(c(c1)C)C)cc(c(c3)C)C)c1nc(ccc1)C(=O)NC12c3c(C(c4c1cc(c(c4)C)C)c1c2cc(c(c1)C)C)cc(c(c3)C)C
• 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: 16.93 ± 0.003 Å
• b: 16.114 ± 0.003 Å
• c: 20.594 ± 0.004 Å
• α: 90°
• β: 114.06 ± 0.03°
• γ: 90°
• Cell volume: 5130 ± 2 ų
• Cell temperature: 173.15 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: 0.1467
• Residual factor for significantly intense reflections: 0.1194
• Weighted residual factors for significantly intense reflections: 0.301
• Weighted residual factors for all reflections included in the refinement: 0.3404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.863
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No