Information card for entry 2218317

Structure parameters

• Chemical name: μ-Bis(diphenylphosphanyl)borato-κ^2^P:P'-bis[dicarbonyl(η^5^- cyclopentadienyl)iron(II)] tetrachloridoferrate(III) chloroform solvate
• Formula: C39 H33 B Cl7 Fe3 O4 P2
• Calculated formula: C39 H33 B Cl7 Fe3 O4 P2
• SMILES: [BH2]([P]([Fe]1234(C#[O])(C#[O])[cH]5[cH]1[cH]2[cH]3[cH]45)(c1ccccc1)c1ccccc1)[P]([Fe]1234(C#[O])(C#[O])[cH]5[cH]4[cH]3[cH]2[cH]15)(c1ccccc1)c1ccccc1.[Fe](Cl)(Cl)(Cl)[Cl-].C(Cl)(Cl)Cl
• Title of publication: μ-Bis(diphenylphosphanyl)borato-κ^2^<i>P</i>:<i>P</i>'-bis[dicarbonyl(η^5^-cyclopentadienyl)iron(II)] tetrachloridoferrate(III) chloroform solvate
• Authors of publication: Dornhaus, Franz; Lerner, Hans-Wolfram; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: m835
• a: 16.0627 ± 0.0017 Å
• b: 17.8223 ± 0.0017 Å
• c: 17.205 ± 0.002 Å
• α: 90°
• β: 113.296 ± 0.008°
• γ: 90°
• Cell volume: 4523.8 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.246
• Residual factor for significantly intense reflections: 0.1113
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1763
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes