Information card for entry 4504805

Structure parameters

• Common name: N,N'-bis(3-pyridyl)urea+succinicacid
• Chemical name: N,N'-bis(3-pyridyl)urea+succinicacid
• Formula: C15 H16 N4 O5
• Calculated formula: C15 H16 N4 O5
• SMILES: n1cc(NC(=O)Nc2cnccc2)ccc1.OC(=O)CCC(=O)O
• Title of publication: Hydrogen Bonding in Crystal Structures ofN,N‘-Bis(3-pyridyl)urea. Why Is the N−H···O Tape Synthon Absent in Diaryl Ureas with Electron-Withdrawing Groups?
• Authors of publication: Reddy, L. Sreenivas; Basavoju, Srinivas; Vangala, Venu R.; Nangia, Ashwini
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 161
• a: 38.093 ± 0.008 Å
• b: 5.282 ± 0.0011 Å
• c: 16.428 ± 0.003 Å
• α: 90°
• β: 109.35 ± 0.03°
• γ: 90°
• Cell volume: 3118.7 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.1055
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1546
• Weighted residual factors for all reflections included in the refinement: 0.2028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No