Information card for entry 7109691

Structure parameters

• Chemical name: KEDPU7 3H-imidazo[4,5-b]pyridine, N-phenyl-N-(4-bromophenyl)-urea
• Formula: C19 H16 Br N5 O
• Calculated formula: C19 H16 Br N5 O
• SMILES: Brc1ccc(NC(=O)Nc2ccccc2)cc1.[nH]1cnc2ncccc12
• 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: 13.5679 ± 0.0017 Å
• b: 18.536 ± 0.003 Å
• c: 6.9157 ± 0.0009 Å
• α: 90°
• β: 93.335 ± 0.007°
• γ: 90°
• Cell volume: 1736.3 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.1113
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.1932
• Weighted residual factors for all reflections included in the refinement: 0.2119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No