Information card for entry 4318684

Structure parameters

• Common name: [(SBPY3)Fe(CN)](BF~4~)^.^CH~3~CN
• Formula: C23 H24 B F4 Fe N7
• Calculated formula: C23 H24 B F4 Fe N7
• SMILES: [Fe]1234([n]5ccccc5C=[N]1CC[N]2(Cc1[n]3cccc1)Cc1[n]4cccc1)C#N.[B](F)(F)(F)[F-].N#CC
• Title of publication: Spontaneous Reduction of a Low-Spin Fe(III) Complex of a Neutral Pentadentate N5 Schiff Base Ligand to the Corresponding Fe(II) Species in Acetonitrile
• Authors of publication: Apurba K. Patra; Marilyn M. Olmstead; Pradip K. Mascharak
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 5403 - 5409
• a: 8.9246 ± 0.0017 Å
• b: 12.091 ± 0.002 Å
• c: 12.244 ± 0.002 Å
• α: 109.275 ± 0.004°
• β: 92.743 ± 0.004°
• γ: 97.343 ± 0.007°
• Cell volume: 1231.2 ± 0.4 ų
• Cell temperature: 91 ± 2 K
• Ambient diffraction temperature: 91 ± 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: 0.0483
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No