Information card for entry 7016264

Structure parameters

• Common name: HB(C3H3N2)3Ti(C2H6N)2NH2B(C6F5)3
• Formula: C31 H24 B2 F15 N9 Ti
• Calculated formula: C31 H24 B2 F15 N9 Ti
• SMILES: [Ti]12([n]3n([BH](n4[n]1ccc4)n1[n]2ccc1)ccc3)(N(C)C)(N(C)C)[NH2][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
• Title of publication: Tris(pyrazolyl)borate amidoborane complexes of the group 4 metals.
• Authors of publication: Fuller, Anna-Marie; Hughes, David L.; Lancaster, Simon J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 28
• Pages of publication: 7434 - 7441
• a: 27.3497 ± 0.0005 Å
• b: 12.7238 ± 0.0002 Å
• c: 21.1149 ± 0.0004 Å
• α: 90°
• β: 95.083 ± 0.002°
• γ: 90°
• Cell volume: 7318.9 ± 0.2 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No