Information card for entry 4507786

Structure parameters

• Formula: C27 H24 N4 O8
• Calculated formula: C27 H24 N4 O8
• SMILES: C(=O)(c1cccc(c1)N(C)C(=O)N(c1cccc(c1)C(=O)O)C)O.c1cc(ccn1)c1ccncc1.O.O.O
• 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: 19.489 ± 0.003 Å
• b: 9.2758 ± 0.0012 Å
• c: 14.632 ± 0.002 Å
• α: 90°
• β: 90.964 ± 0.002°
• γ: 90°
• Cell volume: 2644.7 ± 0.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0991
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.1946
• Weighted residual factors for all reflections included in the refinement: 0.2184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No