Information card for entry 7027515

Structure parameters

• Formula: C59 H68 B N Si Zr2
• Calculated formula: C59 H68 B N Si Zr2
• SMILES: [Zr]123456789%10([C](C[Si](C)(C)C)#[C]%10[Zr]%11%12%13%14%15%16%17%18%19(C1=[N]%11C(C)(C)CC(C)(C)C)([cH]1[cH]%12[cH]%15[cH]%14[cH]%131)[cH]1[cH]%17[cH]%18[cH]%19[cH]%161)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]9[cH]8[cH]7[cH]61.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Unexpected alkyl-substituent exchange during the formation of a cationic bis(zirconocene) complex that contains a planar four-co-ordinate carbon atom
• Authors of publication: Pflug, Jörg; Fröhlich, Roland; Erker, Gerhard
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 15
• Pages of publication: 2551
• a: 18.999 ± 0.001 Å
• b: 27.303 ± 0.001 Å
• c: 9.902 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5136.5 ± 0.6 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No