Information card for entry 7028654

Structure parameters

• Formula: C42 H45 Al N6 O6
• Calculated formula: C42 H45 Al N6 O6
• SMILES: [Al]123(Oc4c(C5OC[C@@H]([N]3=5)C(C)C)cc(cc4C#N)C)(Oc3c(C#N)cc(cc3C3OC[C@@H]([N]1=3)C(C)C)C)Oc1c(C#N)cc(cc1C1OC[C@@H]([N]2=1)C(C)C)C
• Title of publication: Adding the right (or left) twist to tris-chelate complexes‒coordination chemistry of chiral oxazolylphenolates with M3+ ions (M = Al or lanthanide).
• Authors of publication: Aspinall, Helen C.; Bacsa, John; Beckingham, Oliver D.; Eden, Edward G. B.; Greeves, Nicholas; Hobbs, Matthew D.; Potjewyd, Frances; Schmidtmann, Marc; Thomas, Christopher D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 3
• Pages of publication: 1434 - 1442
• a: 9.9787 ± 0.0009 Å
• b: 18.6883 ± 0.0017 Å
• c: 24.482 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4565.5 ± 0.7 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No