Information card for entry 7020704

Structure parameters

• Formula: C20 H22 B Cl Fe Zr
• Calculated formula: C20 H22 B Cl Fe Zr
• SMILES: [Zr]123456789(Cl)([H][BH]([H]1)[c]1%10[cH]%11[Fe]%12%13%14%15%16%171([cH]%10[cH]%12[cH]%11%13)[cH]1[cH]%14[cH]%15[cH]%16[cH]%171)([cH]1[cH]3[cH]4[cH]5[cH]61)[cH]1[cH]7[cH]8[cH]9[cH]21
• 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: 7.7184 ± 0.0006 Å
• b: 12.6232 ± 0.0007 Å
• c: 18.4245 ± 0.0014 Å
• α: 90°
• β: 91.13 ± 0.006°
• γ: 90°
• Cell volume: 1794.8 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No