Information card for entry 4500759

Structure parameters

• Formula: C17 H16 N2 O5
• Calculated formula: C17 H16 N2 O5
• SMILES: C(=O)(N(c1ccc(cc1)C(=O)O)C)N(c1ccc(cc1)C(=O)O)C
• Title of publication: U-Shaped Ureadicarboxylic Acid as a Versatile Folding Unit for Construction of Zigzag-type Architecture
• 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: 5
• Pages of publication: 1453
• a: 7.068 ± 0.005 Å
• b: 8.481 ± 0.006 Å
• c: 14.32 ± 0.01 Å
• α: 84.287 ± 0.009°
• β: 78.229 ± 0.009°
• γ: 69.272 ± 0.008°
• Cell volume: 785.6 ± 1 ų
• Cell temperature: 250 K
• Ambient diffraction temperature: 250 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0851
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1812
• Weighted residual factors for all reflections included in the refinement: 0.2009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No