Information card for entry 4327586

Structure parameters

• Common name: 84KDAAA
• Formula: C32 H44 B2 F8 Fe N12
• Calculated formula: C32 H44 B2 F8 Fe N12
• Title of publication: Variable-Temperature X-ray Structural Investigation of {Fe[HC(3,5-Me2pz)3]2}(BF4)2 (pz = Pyrazolyl Ring): Observation of a Thermally Induced Spin State Change from All High Spin to an Equal High Spin-Low Spin Mixture, Concomitant with the Onset of Nonmerohedral Twinning
• Authors of publication: Daniel L. Reger; Christine A. Little; Victor G. Young; Maren Pink
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 2870 - 2874
• a: 10.262 ± 0.003 Å
• b: 11.335 ± 0.003 Å
• c: 18.87 ± 0.006 Å
• α: 90.841 ± 0.005°
• β: 105.275 ± 0.005°
• γ: 116.183 ± 0.005°
• Cell volume: 1878.3 ± 1 ų
• Cell temperature: 84 ± 2 K
• Ambient diffraction temperature: 84 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1046
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1441
• Weighted residual factors for all reflections included in the refinement: 0.1676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No