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Information card for entry 4519332
Preview
| Coordinates | 4519332.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H10 O4 |
|---|---|
| Calculated formula | C11 H10 O4 |
| SMILES | O1C(COC1=O)(C(=O)C)c1ccccc1 |
| Title of publication | Cascade Transformation of Carbon Dioxide and Alkyne-1,n-diols into Densely Substituted Cyclic Carbonates |
| Authors of publication | Li, Xuetong; Villar-Yanez, Alba; Ngassam Tounzoua, Charlene; Benet-Buchholz, Jordi; Grignard, Bruno; Bo, Carles; Detrembleur, Christophe; Kleij, Arjan W. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2022 |
| Pages of publication | 2854 - 2860 |
| a | 7.4832 ± 0.0007 Å |
| b | 16.3724 ± 0.0016 Å |
| c | 8.0317 ± 0.0008 Å |
| α | 90° |
| β | 109.335 ± 0.002° |
| γ | 90° |
| Cell volume | 928.53 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0415 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.0964 |
| Weighted residual factors for all reflections included in the refinement | 0.1004 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.137 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273242 (current) | 2022-03-03 | cif/ Adding structures of 4519332 via cif-deposit CGI script. |
4519332.cif |
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Users of the data should acknowledge the original authors of the
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