Information card for entry 4504801

Structure parameters

• Common name: 1,3-bis(3-pyridyl)urea
• Chemical name: 1,3-bis(3-pyridyl)urea
• Formula: C11 H10 N4 O
• Calculated formula: C11 H10 N4 O
• SMILES: C(=O)(Nc1cccnc1)Nc1cccnc1
• 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: 13.707 ± 0.003 Å
• b: 7.014 ± 0.0014 Å
• c: 10.006 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 962 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 41
• Hermann-Mauguin space group symbol: A b a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No