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Information card for entry 7247862
Preview
| Coordinates | 7247862.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H21 O3 P |
|---|---|
| Calculated formula | C16 H21 O3 P |
| Title of publication | Exploring the impact of alignment media on RDC analysis of phosphorus-containing compounds: a molecular docking approach. |
| Authors of publication | Tichotová, Markéta Christou; Tučková, Lucie; Kocek, Hugo; Růžička, Aleš; Straka, Michal; Procházková, Eliška |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2024 |
| Journal volume | 26 |
| Journal issue | 3 |
| Pages of publication | 2016 - 2024 |
| a | 10.2826 ± 0.0003 Å |
| b | 6.9016 ± 0.0002 Å |
| c | 11.6832 ± 0.0003 Å |
| α | 90° |
| β | 114.723 ± 0.001° |
| γ | 90° |
| Cell volume | 753.12 ± 0.04 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0333 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.0844 |
| Weighted residual factors for all reflections included in the refinement | 0.0848 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 289644 (current) | 2024-02-04 | cif/ Updating files of 7247861, 7247862, 7247863, 7247864 Original log message: Adding full bibliography for 7247861--7247864.cif. |
7247862.cif |
| 288300 | 2023-12-14 | cif/ Adding structures of 7247861, 7247862, 7247863, 7247864 via cif-deposit CGI script. |
7247862.cif |
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Users of the data should acknowledge the original authors of the
structural data.