Information card for entry 7040051

Structure parameters

• Common name: Complex [Fe(cis-5)][(BF4)2]
• Formula: C66 H63 B4 F16 Fe2 N13
• Calculated formula: C66 H63 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: 36.181 ± 0.003 Å
• b: 10.2086 ± 0.0006 Å
• c: 19.477 ± 0.002 Å
• α: 90°
• β: 107.983 ± 0.01°
• γ: 90°
• Cell volume: 6842.5 ± 1.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0842
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.197
• Weighted residual factors for all reflections included in the refinement: 0.2144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No