Information card for entry 4103889

Structure parameters

• Formula: C45 H57 B F10 Si2 Zr
• Calculated formula: C45 H57 B F10 Si2 Zr
• SMILES: [Zr]123456789%10%11([CH](=[C]1([Si](C)(C)C)[C]2#[C]3[Si](C)(C)C)B(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)([cH]1[cH]4[cH]5[cH]6[c]1%10C(C)(C)C)[cH]1[cH]7[cH]8[cH]9[c]1%11C(C)(C)C.CCCCC
• Title of publication: Five-Membered Zirconacycloallenoids: Synthesis and Characterization of Members of a Unique Class of Internally Metal-Stabilized Bent Allenoid Compounds
• Authors of publication: Juri Ugolotti; Gerald Kehr; Roland Fröhlich; Stefan Grimme; Gerhard Erker
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 1996 - 2007
• a: 12.0655 ± 0.0001 Å
• b: 14.5258 ± 0.0002 Å
• c: 15.7909 ± 0.0003 Å
• α: 111.166 ± 0.001°
• β: 94.238 ± 0.001°
• γ: 111.542 ± 0.001°
• Cell volume: 2331.55 ± 0.07 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No