Information card for entry 4109105

Structure parameters

• Formula: C33 H29 N9 O4
• Calculated formula: C33 H29 N9 O4
• SMILES: c1(C(=O)N(C)c2cccc(n2)N(C)C(=O)c2ncccc2)nc(ccc1)C(=O)N(C)c1cccc(n1)N(C)C(=O)c1ncccc1
• Title of publication: Acid-Induced Molecular Folding and Unfolding of N-Methyl Aromatic Amide Bearing 2,6-Disubstituted Pyridines
• Authors of publication: Iwao Okamoto; Mayumi Nabeta; Yasuko Hayakawa; Nobuyoshi Morita; Tetsuya Takeya; Hyuma Masu; Isao Azumaya; Osamu Tamura
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 1892 - 1893
• a: 37.074 ± 0.002 Å
• b: 9.0221 ± 0.0005 Å
• c: 9.3593 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3130.5 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.095
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No