Information card for entry 4067175

Structure parameters

• Formula: C22 H41 N2 Ti
• Calculated formula: C22 H41 N2 Ti
• SMILES: [Ti]12345([N](=C(N1C(C)C)C)C(C)C)(CCCC)[c]1([c]2([c]3([c]4([c]51C)C)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: 11.1945 ± 0.0005 Å
• b: 16.3777 ± 0.0008 Å
• c: 12.7894 ± 0.0006 Å
• α: 90°
• β: 94.435 ± 0.001°
• γ: 90°
• Cell volume: 2337.79 ± 0.19 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 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: 0.0433
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0822
• 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: Yes
• Has Fobs: No