Information card for entry 4319472

Structure parameters

• Formula: C20 H20 B2 F8 Fe N12
• Calculated formula: C20 H20 B2 F8 Fe N12
• SMILES: [B](F)(F)(F)[F-].c1[n]2C3n4ccc[n]4[Fe]45([n]2cc1)([n]1cccn1C(n1ccc[n]41)n1ccc[n]51)[n]1cccn31.[B](F)(F)(F)[F-]
• Title of publication: A Synthetic, Structural, Magnetic, and Spectral Study of Several {Fe[tris(pyrazolyl)methane]2}(BF4)2Complexes: Observation of an Unusual Spin-State Crossover
• Authors of publication: Daniel L. Reger; Christine A. Little; Arnold L. Rheingold; Matthew Lam; Louise M. Liable-Sands; Brian Rhagitan; Tom Concolino; Amitabh Mohan; Gary J. Long; Valérie Briois; Fernande Grandjean
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 1508 - 1520
• a: 10.1891 ± 0.0002 Å
• b: 7.6223 ± 0.0002 Å
• c: 17.2411 ± 0.0004 Å
• α: 90°
• β: 100.773 ± 0.0012°
• γ: 90°
• Cell volume: 1315.42 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0661
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.2051
• Weighted residual factors for all reflections included in the refinement: 0.2154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No