Information card for entry 4034922

Structure parameters

• Formula: C28 H29 N5 O3
• Calculated formula: C28 H29 N5 O3
• SMILES: c1ccc(C(=O)N(C)c2ccc(cc2)C(=O)N(C)c2cn(c(c2)C(=O)N(C)c2ccccc2)C)n1C
• Title of publication: Conformational Properties of Aromatic Oligoamides Bearing Pyrrole Rings.
• Authors of publication: Tojo, Yukiko; Urushibara, Ko; Yamamoto, Sawori; Mori, Hirotoshi; Masu, Hyuma; Kudo, Mayumi; Hirano, Tomoya; Azumaya, Isao; Kagechika, Hiroyuki; Tanatani, Aya
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 8
• Pages of publication: 4606 - 4617
• a: 12.9868 ± 0.0002 Å
• b: 7.0511 ± 0.0001 Å
• c: 27.6722 ± 0.0003 Å
• α: 90°
• β: 94.403 ± 0.001°
• γ: 90°
• Cell volume: 2526.5 ± 0.06 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0437
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No