Information card for entry 7109689

Structure parameters

• Chemical name: KEDP1 3H-imidazo[4,5-b]pyridine, 1,3-diphenylurea
• Formula: C19 H17 N5 O
• Calculated formula: C19 H17 N5 O
• SMILES: c1cnc2c(c1)[nH]cn2.C(=O)(Nc1ccccc1)Nc1ccccc1
• Title of publication: Controlling molecular tautomerism through supramolecular selectivity
• Authors of publication: Kanishka Epa; Christer B. Aakeroy; John Desper; Sundeep Rayat; Kusum Lata Chandra; Aurora J. Cruz-Cabeza
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 7929
• a: 24.508 ± 0.003 Å
• b: 19.467 ± 0.003 Å
• c: 6.9054 ± 0.0009 Å
• α: 90°
• β: 102.327 ± 0.006°
• γ: 90°
• Cell volume: 3218.6 ± 0.8 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: 0.0966
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No