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Information card for entry 1572677
Preview
| Coordinates | 1572677.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C94 H101 F10 Fe2 N9 O2 |
|---|---|
| Calculated formula | C94 H101 F10 Fe2 N9 O2 |
| Title of publication | Probing substrate binding inside a paramagnetic cavity: a NMR spectroscopy toolbox for combined experimental and theoretical investigation. |
| Authors of publication | Sarkar, Sabyasachi; Wu, Chang-Quan; Manna, Santanu; Samanta, Deepannita; Chen, Peter P.-Y.; Rath, Sankar Prasad |
| Journal of publication | Chemical science |
| Year of publication | 2024 |
| Journal volume | 15 |
| Journal issue | 42 |
| Pages of publication | 17407 - 17417 |
| a | 34.122 ± 0.003 Å |
| b | 14.8098 ± 0.0017 Å |
| c | 35.216 ± 0.004 Å |
| α | 90° |
| β | 100.218 ± 0.01° |
| γ | 90° |
| Cell volume | 17514 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.1726 |
| Residual factor for significantly intense reflections | 0.0821 |
| Weighted residual factors for significantly intense reflections | 0.1846 |
| Weighted residual factors for all reflections included in the refinement | 0.2435 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 296388 (current) | 2024-12-06 | cif/ Updating files of 1572675, 1572676, 1572677 Original log message: Adding full bibliography for 1572675--1572677.cif. |
1572677.cif |
| 294868 | 2024-09-25 | cif/ Adding structures of 1572675, 1572676, 1572677 via cif-deposit CGI script. |
1572677.cif |
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Users of the data should acknowledge the original authors of the
structural data.