Information card for entry 4342841

Structure parameters

• Formula: C20 H15 Cl2 Cu N7
• Calculated formula: C20 H15 Cl2 Cu N7
• SMILES: [Cu]12(Cl)([n]3ccncc3c3[n]1c(cc(c3)c1ccncc1)c1[n]2ccnc1)Cl.N#CC
• 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: 7.8448 ± 0.0003 Å
• b: 11.3531 ± 0.0004 Å
• c: 12.3304 ± 0.0005 Å
• α: 67.581 ± 0.004°
• β: 78.421 ± 0.003°
• γ: 81.235 ± 0.003°
• Cell volume: 991.03 ± 0.07 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: 0.0482
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No