Information card for entry 4130293

Structure parameters

• Formula: C42 H30 N4 O6
• Calculated formula: C42 H30 N4 O6
• SMILES: C1#CC=C(C#CC#CC(=CC#CC#CC=C(C#CC#CC(=CC#C1)CO)CO)CO)CO.n1ccc(cc1)CNC(=O)C(=O)NCc1ccncc1
• 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: 8.896 ± 0.003 Å
• b: 9.089 ± 0.003 Å
• c: 10.731 ± 0.004 Å
• α: 88.821 ± 0.004°
• β: 89.682 ± 0.005°
• γ: 85.649 ± 0.004°
• Cell volume: 865 ± 0.5 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: 0.0432
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No