Information card for entry 7707700

Structure parameters

• Formula: C42 H56 Al Cl N2 O2
• Calculated formula: C42 H56 Al Cl N2 O2
• SMILES: Cl[Al]123Oc4c5C(=[N]2CC[N]3=C2c3c(O1)c(cc(c3CC2)C(C)(C)C)C(C)(C)C)CCc5c(cc4C(C)(C)C)C(C)(C)C.c1ccccc1
• Title of publication: Cycloaddition of carbon dioxide to epoxides by highly active constrained aluminum chloride complexes.
• Authors of publication: Laiwattanapaisarn, Nattiya; Virachotikul, Arnut; Phomphrai, Khamphee
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 32
• Pages of publication: 11039 - 11048
• a: 9.9908 ± 0.0006 Å
• b: 12.7225 ± 0.0007 Å
• c: 29.7257 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3778.4 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• 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: 0.0343
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No