Information card for entry 4301713

Structure parameters

• Formula: C106 H142 N4 O6 Sc2
• Calculated formula: C106 H142 N4 O6 Sc2
• SMILES: [N]12[Sc]34(Oc5c(C=[N]3CC(C1)(C)C)cc(cc5C(C)(C)C)C(C)(C)C)(Oc1c(C=2)cc(cc1C(C)(C)C)C(C)(C)C)[OH][Sc]123([N](CC(C)(C)C[N]1=Cc1cc(cc(c1O3)C(C)(C)C)C(C)(C)C)=Cc1cc(cc(c1O2)C(C)(C)C)C(C)(C)C)[OH]4.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
• 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: 11.5238 ± 0.0004 Å
• b: 12.67 ± 0.0004 Å
• c: 17.5146 ± 0.0006 Å
• α: 79.829 ± 0.001°
• β: 73.811 ± 0.001°
• γ: 83.451 ± 0.001°
• Cell volume: 2411.56 ± 0.14 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0689
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No