Information card for entry 4509393

Structure parameters

• Formula: C15 H14 N6 O3
• Calculated formula: C15 H14 N6 O3
• SMILES: n1ccc(cc1)NC(=O)N1CCN(C1=O)C(=O)Nc1ccncc1
• Title of publication: Microporous Nanotubular Self-Assembly of a Molecular Chair
• Authors of publication: Adarsh, N. N.; Kumar, D. Krishna; Dastidar, Parthasarathi
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 2979
• a: 7.2294 ± 0.0014 Å
• b: 18.691 ± 0.004 Å
• c: 11.068 ± 0.002 Å
• α: 90°
• β: 102.415 ± 0.003°
• γ: 90°
• Cell volume: 1460.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0845
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.1595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No