Information card for entry 7018081

Structure parameters

• Chemical name: [Cp*Ti{MeC(NiPr)2}(NNMe2Et)]Br
• Formula: C24 H47 Br N4 O0.5 Ti
• Calculated formula: C24 H47 Br N4 O0.5 Ti
• SMILES: [Ti]12345(=N[N+](C)(C)CC)([N](=C(N1C(C)C)C)C(C)C)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.[Br-].O1CCCC1
• 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: 10.2911 ± 0.0005 Å
• b: 16.2599 ± 0.0006 Å
• c: 18.454 ± 0.0009 Å
• α: 69.245 ± 0.002°
• β: 78.12 ± 0.002°
• γ: 86.849 ± 0.002°
• Cell volume: 2825.2 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1474
• Residual factor for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections: 0.0993
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No