Information card for entry 4067180

Structure parameters

• Formula: C32 H52 N3 Ti
• Calculated formula: C32 H52 N3 Ti
• SMILES: [Ti]123456([N](=C(N1C(C)C)C)C(C)C)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)[N](c1c(cccc1C)C)=C6CC(C)(C)C
• Title of publication: Synthesis, Structural Characterization, and Preliminary Reactivity Profile of a Series of Monocyclopentadienyl, Monoacetamidinate Titanium(III) Alkyl Complexes Bearing β-Hydrogens
• Authors of publication: Trunkely, Emily F.; Epshteyn, Albert; Zavalij, Peter Y.; Sita, Lawrence R.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 23
• Pages of publication: 6587
• a: 9.7694 ± 0.0004 Å
• b: 31.319 ± 0.0011 Å
• c: 10.0936 ± 0.0004 Å
• α: 90°
• β: 99.077 ± 0.001°
• γ: 90°
• Cell volume: 3049.6 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No