Information card for entry 4130298

Structure parameters

• Formula: C72 H68 N4 O16
• Calculated formula: C72 H68 N4 O16
• SMILES: C1(=CC#CC#CC=C(C#CC#CC(=CC#CC#CC=C(C#CC#C1)COC(=O)Nc1ccc(OC)cc1)COC(=O)Nc1ccc(OC)cc1)COC(=O)Nc1ccc(OC)cc1)COC(=O)Nc1ccc(OC)cc1.CC(=O)C.CC(=O)C.CC(=O)C.CC(=O)C
• Title of publication: Directing the Crystallization of Dehydro[24]annulenes into Supramolecular Nanotubular Scaffolds.
• Authors of publication: Suzuki, Mitsuharu; Kotyk, Juliet F Khosrowabadi; Khan, Saeed I.; Rubin, Yves
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 18
• Pages of publication: 5939 - 5956
• a: 10.2111 ± 0.0008 Å
• b: 10.4183 ± 0.0008 Å
• c: 16.01 ± 0.0012 Å
• α: 78.912 ± 0.001°
• β: 83.712 ± 0.001°
• γ: 72.751 ± 0.001°
• Cell volume: 1593.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0499
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No