Information card for entry 4072610

Structure parameters

• Formula: C41 H26 B F15 Si Zr
• Calculated formula: C41 H26 B F15 Si Zr
• SMILES: [Zr]123456789%10%11%12([F]c%13c([B](CC3=[C]2=[CH2]1)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c(F)c(F)c(F)c%13F)[c]1([Si]([c]27[cH]8[cH]9[cH]%11[cH]%102)(C)C)[cH]4[cH]%12[cH]5[cH]61.c1(ccccc1)C
• Title of publication: Synthesis ofansa-Dimethylsilanediyl−dicyclopentadienyl− zirconacyclopent-3-yne, Me2Si(η5-C5H4)2Zr(η4-H2C4H2), and Its Reactions with Ni(0) and B(C6F5)3†
• Authors of publication: Beweries, Torsten; Bach, Marc A.; Burlakov, Vladimir V.; Arndt, Perdita; Baumann, Wolfgang; Spannenberg, Anke; Rosenthal, Uwe
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 1
• Pages of publication: 241
• a: 12.82 ± 0.003 Å
• b: 14.237 ± 0.003 Å
• c: 21.049 ± 0.004 Å
• α: 90°
• β: 100.52 ± 0.03°
• γ: 90°
• Cell volume: 3777.3 ± 1.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0365
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No