Information card for entry 7109690

Structure parameters

• Chemical name: KEDP5 3H-imidazo[4,5-b]pyridine, 1,4-diiodotetrafluorobenzene
• Formula: C12 H5 F4 I2 N3
• Calculated formula: C12 H5 F4 I2 N3
• SMILES: n1c[nH]c2ncccc12.c1(I)c(F)c(F)c(I)c(F)c1F
• 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: 13.0356 ± 0.0007 Å
• b: 23.2353 ± 0.0013 Å
• c: 9.7061 ± 0.0006 Å
• α: 90°
• β: 105.229 ± 0.002°
• γ: 90°
• Cell volume: 2836.6 ± 0.3 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: 0.0726
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1471
• Weighted residual factors for all reflections included in the refinement: 0.1578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No