Information card for entry 7018080

Structure parameters

• Chemical name: [Cp*Ti{MeC(NiPr)2}{NNMe3)]I
• Formula: C21 H41 I N4 Ti
• Calculated formula: C21 H41 I N4 Ti
• SMILES: [Ti]12345(=N[N+](C)(C)C)([N](=C(N1C(C)C)C)C(C)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[I-]
• 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: 10.0805 ± 0.0003 Å
• b: 16.6347 ± 0.0004 Å
• c: 17.7081 ± 0.0005 Å
• α: 116.977 ± 0.0013°
• β: 94.7391 ± 0.0011°
• γ: 91.8067 ± 0.0014°
• Cell volume: 2629.29 ± 0.13 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.0385
• Weighted residual factors for all reflections included in the refinement: 0.0385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1424
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No