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Information card for entry 7131777
Preview
| Coordinates | 7131777.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H40 F3 N5 O3 S |
|---|---|
| Calculated formula | C27 H40 F3 N5 O3 S |
| Title of publication | Group 13 ion coordination to pyridyl models NAD+ reduction potentials |
| Authors of publication | Parsons, Leo W.; Fettinger, James C.; Berben, Louise |
| Journal of publication | Chemical Communications |
| Year of publication | 2023 |
| a | 10.5277 ± 0.0003 Å |
| b | 12.258 ± 0.0003 Å |
| c | 14.2389 ± 0.0004 Å |
| α | 110.485 ± 0.0008° |
| β | 91.5578 ± 0.0008° |
| γ | 104.604 ± 0.0009° |
| Cell volume | 1652.15 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0427 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.1142 |
| Weighted residual factors for all reflections included in the refinement | 0.1146 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284553 (current) | 2023-06-29 | cif/ Adding structures of 7131776, 7131777, 7131778 via cif-deposit CGI script. |
7131777.cif |
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Users of the data should acknowledge the original authors of the
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