Information card for entry 2213545

Structure parameters

• Chemical name: Hexakis(pyridine-N-oxide)iron(II) Tetraphenylborate
• Formula: C78 H70 B2 Fe N6 O6
• Calculated formula: C78 H70 B2 Fe N6 O6
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.c1ccccn1=[O][Fe]([O]=n1ccccc1)([O]=n1ccccc1)([O]=n1ccccc1)([O]=n1ccccc1)[O]=n1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Hexakis(pyridine <i>N</i>-oxide-κ<i>O</i>)iron(II) tetraphenylborate
• Authors of publication: Crossland, Justin L; Zakharov, Lev N; Tyler, David R
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: m1196 - m1197
• a: 9.8939 ± 0.0016 Å
• b: 14.909 ± 0.002 Å
• c: 21.963 ± 0.004 Å
• α: 90°
• β: 93.846 ± 0.004°
• γ: 90°
• Cell volume: 3232.4 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1346
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes