Information card for entry 4342116

Structure parameters

• Chemical name: 2-(Indazol-2-yl)-6-(pyrazol-1-yl)pyridine
• Formula: C15 H11 N5
• Calculated formula: C15 H11 N5
• SMILES: n1c(cccc1n1nc2ccccc2c1)n1nccc1
• Title of publication: Iron(II) Complexes of Tridentate Indazolylpyridine Ligands: Enhanced Spin-Crossover Hysteresis and Ligand-Based Fluorescence.
• Authors of publication: Santoro, Amedeo; Kershaw Cook, Laurence J.; Kulmaczewski, Rafal; Barrett, Simon A.; Cespedes, Oscar; Halcrow, Malcolm A.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 2
• Pages of publication: 682 - 693
• a: 13.6059 ± 0.0005 Å
• b: 6.8902 ± 0.0003 Å
• c: 13.3162 ± 0.0005 Å
• α: 90°
• β: 104.128 ± 0.004°
• γ: 90°
• Cell volume: 1210.6 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• 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: 0.0561
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No