Information card for entry 4504800

Structure parameters

• Common name: 1,3-bis(3-pyridyl)ureahydrate(3:4)
• Chemical name: 1,3-bis(3-pyridyl)ureahydrate(3:4)
• Formula: C11 H12.66667 N4 O2.33333
• Calculated formula: C11 H12.6667 N4 O2.33333
• SMILES: C(=O)(Nc1cnccc1)Nc1cnccc1.O.O
• Title of publication: Hydrogen Bonding in Crystal Structures of N,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: 12.941 ± 0.003 Å
• b: 11.789 ± 0.002 Å
• c: 22.401 ± 0.005 Å
• α: 90°
• β: 101.37 ± 0.03°
• γ: 90°
• Cell volume: 3350.5 ± 1.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0581
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No