Information card for entry 4500760

Structure parameters

• Formula: C27 H24 N4 O5
• Calculated formula: C27 H24 N4 O5
• SMILES: OC(=O)c1ccc(N(C(=O)N(c2ccc(C(=O)O)cc2)C)C)cc1.n1ccc(c2ccncc2)cc1
• 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: 20.222 ± 0.002 Å
• b: 6.6626 ± 0.0007 Å
• c: 18.9969 ± 0.0019 Å
• α: 90°
• β: 114.095 ± 0.001°
• γ: 90°
• Cell volume: 2336.5 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No