Information card for entry 4301716

Structure parameters

• Formula: C52 H84 Cl N2 O6 Sc
• Calculated formula: C52 H84 Cl N2 O6 Sc
• SMILES: [Sc]123(Cl)(Oc4c(C(C)(C)C)cc(cc4C=[N]1[C@@H]1CCCC[C@H]1[N]3=Cc1cc(cc(c1O2)C(C)(C)C)C(C)(C)C)C(C)(C)C)[O]1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: Scandium SALEN Complexes Bearing Chloro, Aryloxo, and Hydroxo Ligands
• Authors of publication: Christian Meermann; Karl W. Törnroos; Reiner Anwander
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 2561 - 2570
• a: 11.8966 ± 0.0006 Å
• b: 27.1729 ± 0.0013 Å
• c: 16.5478 ± 0.0008 Å
• α: 90°
• β: 99.805 ± 0.001°
• γ: 90°
• Cell volume: 5271.2 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0916
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1722
• Weighted residual factors for all reflections included in the refinement: 0.1956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No