Information card for entry 4332755

Structure parameters

• Formula: C32 H50 N6 O2 Ti
• Calculated formula: C32 H50 N6 O2 Ti
• SMILES: [Ti]123(OC[C@@H]([N]3=C(N(C)C)N2c2c(C)cccc2C)C(C)C)([N](=C2OC[C@@H](N12)C(C)C)c1c(cccc1C)C)N(C)C
• Title of publication: 2-Aminopyrrolines: New Chiral Amidinate Ligands with a Rigid Well-Defined Molecular Structure and Their Coordination to TiIV
• Authors of publication: Ward, Benjamin D.; Risler, Hélène; Weitershaus, Katharina; Bellemin-Laponnaz, Stéphane; Wadepohl, Hubert; Gade, Lutz H.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 19
• Pages of publication: 7777 - 7787
• a: 9.502 ± 0.005 Å
• b: 16.326 ± 0.005 Å
• c: 10.807 ± 0.005 Å
• α: 90°
• β: 94 ± 0.05°
• γ: 90°
• Cell volume: 1672.4 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.102
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No