Information card for entry 4130287

Structure parameters

• Formula: C31 H22 O5
• Calculated formula: C31 H22 O5
• SMILES: CC(=O)C.C1(=CC#CC#CC=C(C#CC#CC(=CC#CC#CC=C(C#CC#C1)CO)CO)CO)CO
• 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: 16.538 ± 0.01 Å
• b: 6.995 ± 0.004 Å
• c: 22.907 ± 0.014 Å
• α: 90°
• β: 106.113 ± 0.006°
• γ: 90°
• Cell volume: 2546 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0741
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No