Information card for entry 4515511

Structure parameters

• Common name: 18056AL
• Formula: C30 H29 Al N4 O
• Calculated formula: C30 H29 Al N4 O
• SMILES: [Al]123(n4ccc5c4c(ccc5)C=[N]1CC(C)(C)C[N]3=Cc1c3n2ccc3ccc1)OCc1ccccc1
• Title of publication: Computational Prediction and Experimental Verification of ε-Caprolactone Ring-Opening Polymerization Activity by an Aluminum Complex of an Indolide/Schiff-Base Ligand
• Authors of publication: Mandal, Mukunda; Luke, Anna M.; Dereli, Büşra; Elwell, Courtney E.; Reineke, Theresa M.; Tolman, William B.; Cramer, Christopher J.
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 2
• Pages of publication: 885
• a: 9.633 ± 0.009 Å
• b: 11.189 ± 0.01 Å
• c: 12.051 ± 0.013 Å
• α: 89.56 ± 0.04°
• β: 71.1 ± 0.04°
• γ: 83.22 ± 0.04°
• Cell volume: 1220 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0639
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No