Information card for entry 7012732

Structure parameters

• Common name: Complex 9a, ref. 27
• Formula: C32 H25 B Cl3 F10 Nb Si
• Calculated formula: C32 H25 B Cl3 F10 Nb Si
• SMILES: [Nb]12345678([c]9([cH]4[cH]3[cH]2[cH]19)[B](Cl)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(Cl)(Cl)[c]1([cH]5[cH]6[cH]7[cH]81)[Si](C)(C)C.c1(ccccc1)C
• Title of publication: The synthesis of half-sandwich bis(pentafluorophenyl)boryl-substituted cyclopentadienyl zirconium, niobium and tantalum complexes and the isolation and molecular structure of a zwitterionic niobocene
• Authors of publication: Lancaster, Simon J.; Hughes, David L.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 9
• Pages of publication: 1779
• a: 13.801 ± 0.001 Å
• b: 15.892 ± 0.001 Å
• c: 15.892 ± 0.001 Å
• α: 90°
• β: 110.45 ± 0.01°
• γ: 90°
• Cell volume: 3265.9 ± 0.4 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 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: 0.0362
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No