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Information card for entry 4515511
Preview
Coordinates | 4515511.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 18056AL |
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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 Å3 |
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 |
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The link is: https://www.crystallography.net/4515511.html
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