Information card for entry 4504808

Structure parameters

• Chemical name: 1,3-bis(3-N-methylpyridinium)urea diiodide
• Formula: C13 H16 I2 N4 O
• Calculated formula: C13 H16 I2 N4 O
• SMILES: O=C(Nc1c[n+](ccc1)C)Nc1ccc[n+](C)c1.[I-].[I-]
• 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: 7.7439 ± 0.0015 Å
• b: 10.464 ± 0.002 Å
• c: 10.683 ± 0.002 Å
• α: 101.42 ± 0.03°
• β: 100.55 ± 0.03°
• γ: 99.28 ± 0.03°
• Cell volume: 816.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0203
• Residual factor for significantly intense reflections: 0.0194
• Weighted residual factors for significantly intense reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.0495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No