Information card for entry 4342835

Structure parameters

• Formula: C36 H24 Fe N12
• Calculated formula: C36 H24 Fe N12
• SMILES: [Fe]1234([n]5ccncc5c5[n]1c(cc(c5)c1ccncc1)c1[n]2ccnc1)[n]1ccncc1c1[n]3c(cc(c1)c1ccncc1)c1[n]4ccnc1
• 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: 12.4714 ± 0.0012 Å
• b: 12.6899 ± 0.0005 Å
• c: 15.2546 ± 0.0011 Å
• α: 78.116 ± 0.005°
• β: 68.027 ± 0.008°
• γ: 75.29 ± 0.006°
• Cell volume: 2148.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1238
• Residual factor for significantly intense reflections: 0.1001
• Weighted residual factors for significantly intense reflections: 0.2836
• Weighted residual factors for all reflections included in the refinement: 0.3
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No