Information card for entry 7020706

Structure parameters

• Formula: C30 H34 B2 Fe2 Zr
• Calculated formula: C30 H34 B2 Fe2 Zr
• SMILES: [Zr]123456789%10([H][BH]([H]1)[c]1%11[Fe]%12%13%14%15%16%17%18([cH]1[cH]%13[cH]%14[cH]%11%15)[cH]1[cH]%16[cH]%17[cH]%18[cH]%121)([H][BH]([H]3)[c]13[cH]%12[Fe]%13%14%15%16%17%181([cH]3[cH]%18[cH]%12%13)[cH]1[cH]%17[cH]%16[cH]%15[cH]%141)([cH]1[cH]5[cH]6[cH]7[cH]81)[cH]1[cH]9[cH]%10[cH]4[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: 7.6961 ± 0.0005 Å
• b: 11.9241 ± 0.0007 Å
• c: 14.5443 ± 0.0009 Å
• α: 79.726 ± 0.005°
• β: 78.431 ± 0.005°
• γ: 88.685 ± 0.005°
• Cell volume: 1286.52 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No