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Information card for entry 4127851
Preview
| Coordinates | 4127851.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C88 H134 F2 Fe K2 O16 S2 |
|---|---|
| Calculated formula | C88 H134 F2 Fe K2 O16 S2 |
| Title of publication | Nitrogenase-Relevant Reactivity of a Synthetic Iron-Sulfur-Carbon Site. |
| Authors of publication | Speelman, Amy L.; Čorić, Ilija; Van Stappen, Casey; DeBeer, Serena; Mercado, Brandon Q.; Holland, Patrick L. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 33 |
| Pages of publication | 13148 - 13157 |
| a | 16.025 ± 0.0006 Å |
| b | 26.0513 ± 0.0008 Å |
| c | 32.5801 ± 0.0011 Å |
| α | 90° |
| β | 102.513 ± 0.004° |
| γ | 90° |
| Cell volume | 13278.2 ± 0.8 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0963 |
| Residual factor for significantly intense reflections | 0.0602 |
| Weighted residual factors for significantly intense reflections | 0.1513 |
| Weighted residual factors for all reflections included in the refinement | 0.1696 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 221022 (current) | 2019-11-02 | cif/ Adding structures of 4127851 via cif-deposit CGI script. |
4127851.cif |
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