Information card for entry 7020707

Structure parameters

• Formula: C35 H41 B3 Fe3 Zr
• Calculated formula: C35 H41 B3 Fe3 Zr
• SMILES: [Zr]1234567([cH]8[cH]4[cH]3[cH]2[cH]18)([H][BH]([H]5)[c]1([cH]4[cH]3[cH]2[cH]15)[Fe]2345189%10[cH]2[cH]1[cH]9[cH]%10[cH]82)([H][BH]([H]6)[c]1([cH]4[cH]3[cH]2[cH]15)[Fe]23451689[cH]2[cH]1[cH]9[cH]6[cH]82)[H][BH]([H]7)[c]1([cH]4[cH]3[cH]2[cH]15)[Fe]23451678[cH]2[cH]1[cH]6[cH]7[cH]82
• Title of publication: Ferrocenyl(trihydro)borates: building blocks for the synthesis of heterooligonuclear metallocene complexes.
• Authors of publication: Reichert, Adelina; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 3
• Pages of publication: 688 - 694
• a: 6.5811 ± 0.0003 Å
• b: 20.6944 ± 0.0011 Å
• c: 23.8678 ± 0.0013 Å
• α: 90°
• β: 90.26 ± 0.004°
• γ: 90°
• Cell volume: 3250.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1171
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.1546
• Weighted residual factors for all reflections included in the refinement: 0.1718
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No