Information card for entry 4074568

Structure parameters

• Formula: C63 H100 Al2 Cl2 O4 S2 Zr
• Calculated formula: C63 H100 Al2 Cl2 O4 S2 Zr
• SMILES: [Zr]12345([S]6c7c([O]4[Al]([O]2c2c([S]1c1c([O]3[Al]([O]5c3c6cc(cc3)C(C)(C)CC(C)(C)C)(C)C)ccc(c1)C(C)(C)CC(C)(C)C)cc(cc2)C(C)(C)CC(C)(C)C)(C)C)ccc(c7)C(C)(C)CC(C)(C)C)(C)C.ClCCl
• Title of publication: Dimethyl Group IV Metal Complexes of the OSO-Type Ligand Bearing AlMe2Moieties
• Authors of publication: Wiśniewska, Dorota; Janas, Zofia; Sobota, Piotr; Jerzykiewicz, Lucjan B.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 26
• Pages of publication: 6166
• a: 14.92 ± 0.003 Å
• b: 15.693 ± 0.004 Å
• c: 16.648 ± 0.004 Å
• α: 73.82 ± 0.03°
• β: 87.06 ± 0.03°
• γ: 62.93 ± 0.03°
• Cell volume: 3320.4 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1308
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No