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Information card for entry 1556950
Preview
| Coordinates | 1556950.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H48 F12 O4 Ti |
|---|---|
| Calculated formula | C44 H48 F12 O4 Ti |
| Title of publication | Catalyst design insights from modelling a titanium-catalyzed multicomponent reaction. |
| Authors of publication | Aldrich, Kelly E.; Kansal, Dhwani; Odom, Aaron L. |
| Journal of publication | Faraday discussions |
| Year of publication | 2019 |
| Journal volume | 220 |
| Journal issue | 0 |
| Pages of publication | 208 - 230 |
| a | 22.059 ± 0.0007 Å |
| b | 9.8711 ± 0.0003 Å |
| c | 22.6307 ± 0.0006 Å |
| α | 90° |
| β | 110.609 ± 0.002° |
| γ | 90° |
| Cell volume | 4612.4 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1115 |
| Residual factor for significantly intense reflections | 0.0885 |
| Weighted residual factors for significantly intense reflections | 0.259 |
| Weighted residual factors for all reflections included in the refinement | 0.286 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 246607 (current) | 2020-01-05 | cif/ Adding structures of 1556940, 1556941, 1556942, 1556943, 1556944, 1556945, 1556946, 1556947, 1556948, 1556949, 1556950, 1556951, 1556952 via cif-deposit CGI script. |
1556950.cif |
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Users of the data should acknowledge the original authors of the
structural data.