Information card for entry 7018776

Structure parameters

• Common name: [N(CH3)4][{(C6F5)3B}NTiCl2(NH(CH3)2)], CH2Cl2
• Formula: C27 H28 B Cl4 F15 N4 Ti
• Calculated formula: C27 H28 B Cl4 F15 N4 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.[N+](C)(C)(C)C.C(Cl)Cl
• 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: 18.3489 ± 0.0002 Å
• b: 18.8537 ± 0.0002 Å
• c: 21.0286 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7274.73 ± 0.13 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No