Information card for entry 7006064

Structure parameters

• Formula: C26 H32 B2 F8 Fe N12
• Calculated formula: C26 H32 B2 F8 Fe N12
• SMILES: [Fe]1234([n]5n(ccc5)C(n5[n]1ccc5)n1[n]2ccc1)[n]1n(c(cc1C)C)C(n1[n]3c(C)cc1C)n1[n]4c(C)cc1C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Structure, magnetism and photomagnetism of mixed-ligand tris(pyrazolyl)methane iron(ii) spin crossover compounds.
• Authors of publication: Moubaraki, Boujemaa; Leita, Ben A.; Halder, Gregory J.; Batten, Stuart R.; Jensen, Paul; Smith, Jonathan P.; Cashion, John D.; Kepert, Cameron J.; Létard, Jean-François; Murray, Keith S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 39
• Pages of publication: 4413 - 4426
• a: 8.1814 ± 0.0001 Å
• b: 10.2364 ± 0.0002 Å
• c: 18.8554 ± 0.0004 Å
• α: 90°
• β: 94.176 ± 0.001°
• γ: 90°
• Cell volume: 1574.91 ± 0.05 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No