Information card for entry 4332756

Structure parameters

• Formula: C38 H56 N6 O2 Ti
• Calculated formula: C38 H56 N6 O2 Ti
• SMILES: [Ti]1234([N](c5c(cccc5C)C)=C(N1[C@H](CO3)C(C)C)N(C)C)[N](c1c(cccc1C)C)=C(N2[C@H](CO4)C(C)C)N(C)C.c1ccccc1
• 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: 11.8179 ± 0.0008 Å
• b: 12.6276 ± 0.0009 Å
• c: 12.8169 ± 0.0009 Å
• α: 90°
• β: 98.651 ± 0.002°
• γ: 90°
• Cell volume: 1890.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.064
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for all reflections: 0.1129
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9849
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No