Information card for entry 4303515

Structure parameters

• Chemical name: Ti(L_py)(NMe2)2
• Formula: C28 H40 N6 O4 S2 Ti
• Calculated formula: C28 H40 N6 O4 S2 Ti
• SMILES: [Ti]123(N(S(=O)(=O)c4ccc(cc4)C)CC[N]3(CCN1S(=O)(=O)c1ccc(cc1)C)Cc1[n]2cccc1)(N(C)C)N(C)C
• Title of publication: Sulfonamide-Supported Group 4 Catalysts for the Ring-Opening Polymerization of ε-Caprolactone and rac-Lactide
• Authors of publication: Andrew D. Schwarz; Amber L. Thompson; Philip Mountford
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 10442 - 10454
• a: 9.7433 ± 0.0003 Å
• b: 18.4302 ± 0.0005 Å
• c: 17.1845 ± 0.0005 Å
• α: 90°
• β: 90.163 ± 0.001°
• γ: 90°
• Cell volume: 3085.82 ± 0.16 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.0379
• Weighted residual factors for all reflections included in the refinement: 0.0379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No