Information card for entry 4504803

Structure parameters

• Common name: 1,3-bis(3-pyridyl)urea dihydrate
• Chemical name: 1,3-bis(3-pyridyl)urea dihydrate
• Formula: C11 H14 N4 O3
• Calculated formula: C11 H14 N4 O3
• 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: 6.8138 ± 0.0005 Å
• b: 19.586 ± 0.011 Å
• c: 9.292 ± 0.004 Å
• α: 90°
• β: 101.24 ± 0.03°
• γ: 90°
• Cell volume: 1216.3 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.086
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No