Information card for entry 7006072

Structure parameters

• Formula: C31 H39 B2 F8 Fe N14 O
• Calculated formula: C31 H39 B2 F8 Fe N14 O
• SMILES: [Fe]1234([n]5n(ccc5)C(n5[n]1ccc5)(n1[n]4ccc1)CO)[n]1n(c(C)cc1C)C(n1[n]2c(cc1C)C)n1[n]3c(cc1C)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C(#N)C.C(#N)C
• 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: 10.668 ± 0.002 Å
• b: 17.794 ± 0.004 Å
• c: 19.935 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3784.2 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No