Information card for entry 4067181

Structure parameters

• Formula: C33 H54 N3 Ti
• Calculated formula: C33 H54 N3 Ti
• SMILES: [Ti]123456([N](=C1CCCCCC)c1c(cccc1C)C)([N](=C([N]2C(C)C)C)C(C)C)[c]1([c]3([c]4([c]5([c]61C)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: 12.1451 ± 0.0006 Å
• b: 9.9693 ± 0.0005 Å
• c: 27.2606 ± 0.0013 Å
• α: 90°
• β: 93.774 ± 0.001°
• γ: 90°
• Cell volume: 3293.5 ± 0.3 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0792
• 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