Information card for entry 7040055

Structure parameters

• Formula: C30 H34 B2 F8 Fe N6
• Calculated formula: C30 H34 B2 F8 Fe N6
• SMILES: [C@@H]12CCCC[C@H]1[N]1(Cc3cccc4c5cccc[n]5[Fe]561([N]2(Cc1cccc(c2cccc[n]62)[n]51)C)[n]34)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[C@H]12CCCC[C@@H]1[N]1(Cc3cccc4c5cccc[n]5[Fe]561([N]2(Cc1cccc(c2cccc[n]62)[n]51)C)[n]34)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• 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: 17.0747 ± 0.0005 Å
• b: 9.8281 ± 0.0003 Å
• c: 36.01 ± 0.0011 Å
• α: 90°
• β: 98.327 ± 0.003°
• γ: 90°
• Cell volume: 5979.2 ± 0.3 ų
• Cell temperature: 115 K
• Ambient diffraction temperature: 115 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No