Information card for entry 7012729

Structure parameters

• Common name: complex 14
• Formula: C29 H17 B Cl3 F10 N Ti
• Calculated formula: C29 H17 B Cl3 F10 N Ti
• SMILES: [Ti]1234([c]5([cH]4[cH]3[cH]2[cH]15)[B]([n]1ccccc1)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(Cl)(Cl)Cl.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: 8.799 ± 0.001 Å
• b: 13.523 ± 0.001 Å
• c: 13.626 ± 0.003 Å
• α: 107.44 ± 0.01°
• β: 92.97 ± 0.01°
• γ: 103.27 ± 0.01°
• Cell volume: 1492.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No