Information card for entry 7006065

Structure parameters

• Formula: C26 H32 B2 F8 Fe N12
• Calculated formula: C26 H32 B2 F8 Fe N12
• SMILES: [Fe]1234([n]5n(c(cc5C)C)C(n5[n]1c(C)cc5C)n1[n]2c(C)cc1C)[n]1n(ccc1)C(n1[n]3ccc1)n1[n]4ccc1.[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: 10.1222 ± 0.0002 Å
• b: 12.0992 ± 0.0004 Å
• c: 14.0078 ± 0.0003 Å
• α: 89.432 ± 0.002°
• β: 73.674 ± 0.002°
• γ: 79.715 ± 0.001°
• Cell volume: 1618.44 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.1015
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No