Information card for entry 4501272

Structure parameters

• Formula: C19 H20 N2 O5
• Calculated formula: C19 H20 N2 O5
• SMILES: c1(C(=O)O)ccc(cc1)N(C(=O)N(c1ccc(C(=O)O)cc1)CC)CC
• Title of publication: U-Shaped Aromatic Ureadicarboxylic Acids as Versatile Building Blocks: Construction of Ladder and Zigzag Networks and Channels
• Authors of publication: Hisamatsu, Shugo; Masu, Hyuma; Azumaya, Isao; Takahashi, Masahiro; Kishikawa, Keiki; Kohmoto, Shigeo
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 5387
• a: 9.5177 ± 0.0017 Å
• b: 17.235 ± 0.003 Å
• c: 10.9094 ± 0.0019 Å
• α: 90°
• β: 93.011 ± 0.003°
• γ: 90°
• Cell volume: 1787.1 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0555
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No