Information card for entry 7040052

Structure parameters

• Formula: C70 H71 B4 F16 Fe2 N13
• Calculated formula: C70 H71 B4 F16 Fe2 N13
• Title of publication: (1)H NMR spectroscopic elucidation in solution of the kinetics and thermodynamics of spin crossover for an exceptionally robust Fe(2+) complex.
• Authors of publication: Petzold, Holm; Djomgoue, Paul; Hörner, Gerald; Speck, J Matthäus; Rüffer, Tobias; Schaarschmidt, Dieter
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 35
• Pages of publication: 13798 - 13809
• a: 14.2146 ± 0.0012 Å
• b: 26.2737 ± 0.0019 Å
• c: 22.698 ± 0.003 Å
• α: 90°
• β: 101.469 ± 0.01°
• γ: 90°
• Cell volume: 8307.8 ± 1.5 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 6
• 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: 0.1405
• Residual factor for significantly intense reflections: 0.0851
• Weighted residual factors for significantly intense reflections: 0.2101
• Weighted residual factors for all reflections included in the refinement: 0.2481
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No