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Information card for entry 7226380
Preview
| Coordinates | 7226380.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H31 Fe N3 O2 S |
|---|---|
| Calculated formula | C29 H31 Fe N3 O2 S |
| SMILES | [Fe]1(Sc2c(N1)cccc2)(C#[O])(C#[O])=C1N(c2c(cc(cc2C)C)C)CCN1c1c(cc(cc1C)C)C |
| Title of publication | Synthesis, Structural Characterization, and Chemical Properties of Pentacoordinate Model Complexes for the Active Site of [Fe]-Hydrogenase |
| Authors of publication | Jiang, Shuang; Zhang, Tianyong; Zhang, Xia; Zhang, Guanghui; Hai, Li; Li, Bin |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| a | 10.308 ± 0.002 Å |
| b | 19.262 ± 0.004 Å |
| c | 13.34 ± 0.003 Å |
| α | 90° |
| β | 93.79 ± 0.03° |
| γ | 90° |
| Cell volume | 2642.9 ± 1 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0655 |
| Residual factor for significantly intense reflections | 0.0462 |
| Weighted residual factors for significantly intense reflections | 0.0921 |
| Weighted residual factors for all reflections included in the refinement | 0.1002 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 186060 (current) | 2016-08-27 | cif/ Adding structures of 7226378, 7226379, 7226380, 7226381, 7226382, 7226383 via cif-deposit CGI script. |
7226380.cif |
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Users of the data should acknowledge the original authors of the
structural data.