Information card for entry 4075899

Structure parameters

• Formula: C66 H104 Cl6 O6 S2 Ti3
• Calculated formula: C66 H104 Cl6 O6 S2 Ti3
• SMILES: [Ti]123(Cl)(Cl)[O]([Ti]45(Cl)(Cl)[S](c6c(O4)ccc(c6)C(CC(C)(C)C)(C)C)c4c([O]2[Ti]2(Cl)(Cl)([S](c6c([O]35)ccc(c6)C(CC(C)(C)C)(C)C)c3c(O2)ccc(c3)C(CC(C)(C)C)(C)C)[O]1CC)ccc(c4)C(CC(C)(C)C)(C)C)CC.C(CC)CCC
• Title of publication: Homo- and Heterometallic Aluminum and Titanium Complexes of Tridentate (OSO) Ligand: Synthesis, Structure, and Catalytic Activity
• Authors of publication: Janas, Zofia; Jerzykiewicz, Lucjan B.; Sobota, Piotr; Szczegot, Krzysztof
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 16
• Pages of publication: 3987
• a: 15.478 ± 0.004 Å
• b: 22.14 ± 0.005 Å
• c: 23.719 ± 0.005 Å
• α: 90°
• β: 97.32 ± 0.03°
• γ: 90°
• Cell volume: 8062 ± 3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.152
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No