Information card for entry 4342842

Structure parameters

• Formula: C40 H30 B2 F8 N14 Zn
• Calculated formula: C40 H30 B2 F8 N14 Zn
• SMILES: [Zn]1234([n]5ccncc5c5[n]1c(cc(c5)c1ccncc1)c1[n]2ccnc1)[n]1ccncc1c1[n]3c(cc(c1)c1ccncc1)c1[n]4ccnc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].N#CC.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: 12.5541 ± 0.0005 Å
• b: 13.0402 ± 0.0006 Å
• c: 14.6124 ± 0.0009 Å
• α: 66.737 ± 0.005°
• β: 81.932 ± 0.004°
• γ: 72.687 ± 0.004°
• Cell volume: 2097.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1479
• Weighted residual factors for all reflections included in the refinement: 0.1636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No