Information card for entry 4504806

Structure parameters

• Common name: N,N'-bis(3-pyridyl-N-oxide)urea dihydrate
• Chemical name: N,N'-bis(3-pyridyl-N-oxide)urea dihydrate
• Formula: C11 H12 N4 O4
• Calculated formula: C11 H12 N4 O4
• SMILES: O=C(Nc1cn(=O)ccc1)Nc1cn(=O)ccc1.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: 7.9686 ± 0.0007 Å
• b: 12.2243 ± 0.0011 Å
• c: 24.538 ± 0.002 Å
• α: 90°
• β: 90.65 ± 0.002°
• γ: 90°
• Cell volume: 2390.1 ± 0.4 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: 0.0559
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No