Information card for entry 7020705

Structure parameters

• Formula: C20 H23 B Fe Zr
• Calculated formula: C20 H23 B Fe Zr
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)[BH]1[H][ZrH]2349%10%11%12%13([H]1)([cH]1[cH]3[cH]4[cH]9[cH]%101)[cH]1[cH]2[cH]%13[cH]%12[cH]%111)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 7.8828 ± 0.0005 Å
• b: 12.3274 ± 0.0008 Å
• c: 17.704 ± 0.0012 Å
• α: 90°
• β: 95.903 ± 0.006°
• γ: 90°
• Cell volume: 1711.25 ± 0.19 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 0.885
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No