Information card for entry 4031732

Structure parameters

• Formula: C48 H33 Cl2 N3 O2
• Calculated formula: C48 H33 Cl2 N3 O2
• SMILES: ClCCl.O=C(NC12c3ccccc3C(c3ccccc13)c1c2cccc1)c1nc(ccc1)C(=O)NC12c3ccccc3C(c3ccccc13)c1ccccc21
• 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: 8.753 ± 0.0018 Å
• b: 14.773 ± 0.003 Å
• c: 28.489 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3683.9 ± 1.3 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No