Information card for entry 7018778

Structure parameters

• Common name: [P(C6H5)3{CH2(C6H5)}][{(C6F5)3BN}TiCl2{NH(CH3)2}]
• Formula: C47 H36 B Cl2 F15 N3 P Ti
• Calculated formula: C47 H36 B Cl2 F15 N3 P Ti
• SMILES: [Ti](Cl)(Cl)([NH](C)C)([NH](C)C)#[N][B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.[P+](Cc1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: The structure and chemistry of tris(pentafluorophenyl)borane protected mononuclear nitridotitanium complexes.
• Authors of publication: Fuller, Anna-Marie; Hughes, David L.; Jones, Garth A.; Lancaster, Simon J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 18
• Pages of publication: 5599 - 5609
• a: 11.74 ± 0.0003 Å
• b: 12.8773 ± 0.0003 Å
• c: 16.3677 ± 0.0004 Å
• α: 104.704 ± 0.002°
• β: 92.609 ± 0.002°
• γ: 99.717 ± 0.002°
• Cell volume: 2348.93 ± 0.1 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No