Information card for entry 7018082

Structure parameters

• Chemical name: [Cp*Ti{MeC(NiPr)2}{N(H)(NMe2)}][BPh4]
• Formula: C44 H59 B N4 Ti
• Calculated formula: C44 H59 B N4 Ti
• SMILES: [Ti]123456(N[N]1(C)C)([N](=C(N2C(C)C)C)C(C)C)[c]1([c]6([c]5([c]4([c]31C)C)C)C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Site selectivity and reversibility in the reactions of titanium hydrazides with Si-H, Si-X, C-X and H(+) reagents: Ti[double bond, length as m-dash]N(α) 1,2-silane addition, N(β) alkylation, N(α) protonation and σ-bond metathesis.
• Authors of publication: Tiong, Pei Jen; Nova, Ainara; Schwarz, Andrew D.; Selby, Jonathan D.; Clot, Eric; Mountford, Philip
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 8
• Pages of publication: 2277 - 2288
• a: 28.0165 ± 0.0004 Å
• b: 15.8661 ± 0.0002 Å
• c: 8.9726 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3988.43 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1289
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No