Information card for entry 4067182

Structure parameters

• Formula: C22 H41 Cl N2 Ti
• Calculated formula: C22 H41 Cl N2 Ti
• SMILES: [Ti]12345(Cl)(CCCC)([N](C(C)C)=C(N1C(C)C)C)[c]1([c]2([c]5([c]3([c]41C)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: 9.018 ± 0.0017 Å
• b: 14.354 ± 0.003 Å
• c: 9.5822 ± 0.0018 Å
• α: 90°
• β: 107.457 ± 0.003°
• γ: 90°
• Cell volume: 1183.2 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.114
• 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