Information card for entry 4332759

Structure parameters

• Formula: C40 H50 N6 Ti
• Calculated formula: C40 H50 N6 Ti
• SMILES: [Ti]12([N](=C3N1[C@@H](c1ccccc1)CC3)c1cc(cc(c1)C)C)([N](=C1N2[C@@H](c2ccccc2)CC1)c1cc(cc(c1)C)C)(N(C)C)N(C)C.[Ti]12([N](=C3N1[C@H](c1ccccc1)CC3)c1cc(cc(c1)C)C)([N](=C1N2[C@H](c2ccccc2)CC1)c1cc(cc(c1)C)C)(N(C)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: 21.222 ± 0.003 Å
• b: 12.1398 ± 0.0015 Å
• c: 15.759 ± 0.002 Å
• α: 90°
• β: 117.311 ± 0.002°
• γ: 90°
• Cell volume: 3607.4 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for all reflections: 0.1186
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No