Information card for entry 4075897

Structure parameters

• Formula: C58 H86 Al2 O4 S2
• Calculated formula: C58 H86 Al2 O4 S2
• SMILES: [S]12[Al]3(Oc4c1cc(cc4)C(CC(C)(C)C)(C)C)(C)[O]1[Al]4(C)([S](c5c1ccc(c5)C(CC(C)(C)C)(C)C)c1c(ccc(c1)C(CC(C)(C)C)(C)C)O4)[O]3c1c2cc(cc1)C(CC(C)(C)C)(C)C
• 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: 11.294 ± 0.005 Å
• b: 12.976 ± 0.005 Å
• c: 13.286 ± 0.005 Å
• α: 96.15 ± 0.03°
• β: 105.97 ± 0.03°
• γ: 111.14 ± 0.03°
• Cell volume: 1699.1 ± 1.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1605
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No