Information card for entry 4507789

Structure parameters

• Formula: C33 H28 N4 O5
• Calculated formula: C33 H28 N4 O5
• SMILES: C(=O)(c1cc(ccc1)N(C)C(=O)N(c1cccc(C(=O)O)c1)C)O.n1ccc(cc1)c1ccc(c2ccncc2)cc1
• Title of publication: Conformation-Directed Hydrogen-Bonding inmeta-Substituted Aromatic Ureadicarboxylic Acid: A Conformationally Flexible U-Shaped Building Block
• Authors of publication: Hisamatsu, Shugo; Masu, Hyuma; Takahashi, Masahiro; Kishikawa, Keiki; Kohmoto, Shigeo
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 6
• Pages of publication: 2327
• a: 7.5391 ± 0.0001 Å
• b: 15.3606 ± 0.0002 Å
• c: 23.5185 ± 0.0003 Å
• α: 90°
• β: 90.72°
• γ: 90°
• Cell volume: 2723.35 ± 0.06 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No