Information card for entry 4504804

Structure parameters

• Common name: N,N'-bis(3-pyridyl)urea+Fumaricacid+water
• Chemical name: N,N'-bis(3-pyridyl)urea+Fumaricacid+water
• Formula: C15 H16 N4 O6
• Calculated formula: C15 H16 N4 O6
• SMILES: O.O=C([O-])/C=C/C(=O)O.N(c1cccnc1)C(=O)Nc1c[nH+]ccc1
• 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: 7.404 ± 0.002 Å
• b: 8.068 ± 0.004 Å
• c: 13.562 ± 0.003 Å
• α: 104.55 ± 0.03°
• β: 98.02 ± 0.02°
• γ: 95.52 ± 0.03°
• Cell volume: 769.2 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1531
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1682
• Weighted residual factors for all reflections included in the refinement: 0.2059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No