Information card for entry 4089113

Structure parameters

• Formula: C38 H53 Al N2 O2
• Calculated formula: C38 H53 Al N2 O2
• SMILES: [Al]123(Oc4c(cc(cc4C(C)(C)C)C(C)(C)C)C=[N]1c1ccccc1[N]3(C)Cc1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)C
• Title of publication: Zirconium vs Aluminum Salalen Initiators for the Production of Biopolymers
• Authors of publication: Kirk, Sarah M.; Kociok-Köhn, Gabriele; Jones, Matthew D.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 22
• Pages of publication: 3837
• a: 9.3664 ± 0.0001 Å
• b: 29.9373 ± 0.0002 Å
• c: 13.1004 ± 0.0001 Å
• α: 90°
• β: 105.974 ± 0.001°
• γ: 90°
• Cell volume: 3531.57 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No