Information card for entry 2300444

Structure parameters

• Formula: C12 H24 B2 F8 Fe N24
• Calculated formula: C12 H24 B2 F8 Fe N24
• SMILES: [B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[Fe]([n]1cn(C)nn1)([n]1nnn(c1)C)([n]1cn(C)nn1)([n]1cn(C)nn1)([n]1cn(C)nn1)[n]1cn(C)nn1
• Title of publication: X-ray structure study of the light-induced metastable states of the spin-crossover compound [Fe(mtz)6](BF4)2
• Authors of publication: Kusz, Joachim; Spiering, Hartmut; Gütlich, Philipp
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2001
• Journal volume: 34
• Journal issue: 3
• Pages of publication: 229
• a: 17.4887 ± 0.0015 Å
• b: 10.0914 ± 0.0008 Å
• c: 18.517 ± 0.002 Å
• α: 90°
• β: 115.243 ± 0.01°
• γ: 90°
• Cell volume: 2955.9 ± 0.5 ų
• Cell temperature: 10 ± 1 K
• Ambient diffraction temperature: 10 ± 1 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: 0.0821
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for all reflections: 0.1553
• Weighted residual factors for significantly intense reflections: 0.1275
• Goodness-of-fit parameter for all reflections: 1.083
• Goodness-of-fit parameter for significantly intense reflections: 1.205
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No