Information card for entry 7104997

Structure parameters

• Formula: C42 H42 B F10 N Si2 Zr
• Calculated formula: C42 H42 B F10 N Si2 Zr
• SMILES: [Zr]123456789(N=C(C%10C(C=C1[Si](C)(C)C)([B]%10(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)[Si](C)(C)C)C)([c]1([cH]2[cH]3[cH]4[cH]51)C)[c]1([cH]6[cH]7[cH]8[cH]91)C.c1ccccc1
• Title of publication: Nitrile insertion into a boryl-substituted five-membered zirconacycloallenoid: unexpected formation of a zwitterionic boratirane product.
• Authors of publication: Ugolotti, Juri; Kehr, Gerald; Fröhlich, Roland; Grimme, Stefan; Erker, Gerhard
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal issue: 43
• Pages of publication: 6572 - 6573
• a: 10.9479 ± 0.0002 Å
• b: 10.8207 ± 0.0002 Å
• c: 35.229 ± 0.0005 Å
• α: 90°
• β: 91.172 ± 0.001°
• γ: 90°
• Cell volume: 4172.49 ± 0.12 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• 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: 0.0715
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No