Information card for entry 4075898

Structure parameters

• Formula: C76 H130 Al2 O14 S2 Ti2
• Calculated formula: C76 H130 Al2 O14 S2 Ti2
• SMILES: C(C)O[Ti]123([O]([Al]4(Oc5c([S]1c1c(ccc(c1)C(CC(C)(C)C)(C)C)O3)cc(cc5)C(CC(C)(C)C)(C)C)([O]2CC)[O](CC)[Al]12([O](CC)[Ti]3([O]1CC)(OCC)(OCC)[S](c1c(ccc(c1)C(CC(C)(C)C)(C)C)O3)c1c(ccc(c1)C(CC(C)(C)C)(C)C)O2)[O]4CC)CC)OCC
• 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: 9.018 ± 0.003 Å
• b: 21.743 ± 0.004 Å
• c: 21.141 ± 0.004 Å
• α: 90°
• β: 90.3 ± 0.02°
• γ: 90°
• Cell volume: 4145.2 ± 1.8 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1623
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No