Information card for entry 2220256

Structure parameters

• Chemical name: [1,1'-Bis(diphenylphosphino)ferrocene]carbonyl[dihydrobis(pyrazol-1- yl)borato]hydridoruthenium(II) acetone solvate
• Formula: C44 H43 B Fe N4 O2 P2 Ru
• Calculated formula: C44 H43 B Fe N4 O2 P2 Ru
• SMILES: [RuH]12([P]([c]34[Fe]56789%10%11([cH]3[cH]5[cH]6[cH]47)[c]3([cH]%11[cH]%10[cH]9[cH]83)[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([n]1n(ccc1)[BH2]n1[n]2ccc1)C#[O].O=C(C)C
• Title of publication: [1,1'-Bis(diphenylphosphino)ferrocene]carbonyl[dihydrobis(pyrazol-1-yl)borato]hydridoruthenium(II) acetone solvate
• Authors of publication: Huh, Seong; Lough, Alan J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: m1544 - m1545
• a: 9.073 ± 0.0002 Å
• b: 29.9785 ± 0.0005 Å
• c: 14.796 ± 0.0003 Å
• α: 90°
• β: 94.617 ± 0.001°
• γ: 90°
• Cell volume: 4011.38 ± 0.14 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0794
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes