Information card for entry 4342833

Structure parameters

• Formula: C18 H15 Cl N6 O
• Calculated formula: C18 H15 Cl N6 O
• SMILES: n1cc(ncc1)c1nc(cc(c1)c1cc[nH+]cc1)c1nccnc1.[Cl-].O
• Title of publication: Spin Crossover, Reversible Redox, and Supramolecular Interactions in 3d Complexes of 4-(4-Pyridyl)-2,5-dipyrazyl-pyridine.
• Authors of publication: Miller, Reece G.; Brooker, Sally
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 11
• Pages of publication: 5398 - 5409
• a: 5.0852 ± 0.0002 Å
• b: 8.7458 ± 0.0002 Å
• c: 19.6004 ± 0.0005 Å
• α: 91.816 ± 0.002°
• β: 91.053 ± 0.002°
• γ: 106.868 ± 0.003°
• Cell volume: 833.44 ± 0.05 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: 0.0546
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No