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Information card for entry 4514398
Preview
| Coordinates | 4514398.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C87 H190 N3 O38 P Si3 Ti W9 |
|---|---|
| Calculated formula | C87 H190 N3 O38 P Si3 Ti W9 |
| Title of publication | Unveiling the Active Surface Sites in Heterogeneous Titanium-Based Silicalite Epoxidation Catalysts: Input of Silanol-Functionalized Polyoxotungstates as Soluble Analogues |
| Authors of publication | Zhang, Teng; Mazaud, Louis; Chamoreau, Lise-Marie; Paris, Céline; Proust, Anna; Guillemot, Geoffroy |
| Journal of publication | ACS Catalysis |
| Year of publication | 2018 |
| Journal volume | 8 |
| Journal issue | 3 |
| Pages of publication | 2330 |
| a | 20.2301 ± 0.0017 Å |
| b | 28.431 ± 0.002 Å |
| c | 43.025 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 24746 ± 3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0489 |
| Residual factor for significantly intense reflections | 0.0292 |
| Weighted residual factors for significantly intense reflections | 0.046 |
| Weighted residual factors for all reflections included in the refinement | 0.0506 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4514398.cif |
| 227508 | 2019-11-12 | cif/ Updating files of 4514398 Original log message: Adding full bibliography for 4514398.cif. |
4514398.cif |
| 206367 | 2018-02-13 | cif/ Adding structures of 4514398 via cif-deposit CGI script. |
4514398.cif |
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Users of the data should acknowledge the original authors of the
structural data.