Information card for entry 4103888

Structure parameters

• Formula: C34 H33 B F10 Si2 Zr
• Calculated formula: C34 H33 B F10 Si2 Zr
• SMILES: [Zr]123456789%10%11([CH](=[C]1([C]2#[C]3[Si](C)(C)C)[Si](C)(C)C)B(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)([c]1(C)[cH]6[cH]5[cH]4[cH]%111)[c]1([cH]%10[cH]9[cH]8[cH]71)C
• 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: 40.6692 ± 0.0005 Å
• b: 9.6463 ± 0.0002 Å
• c: 21.1243 ± 0.0004 Å
• α: 90°
• β: 120.872 ± 0.001°
• γ: 90°
• Cell volume: 7113 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1195
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No