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Information card for entry 7120865
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| Coordinates | 7120865.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H39 B2 F9 Fe N6 O2 |
|---|---|
| Calculated formula | C29 H39 B2 F9 Fe N6 O2 |
| Title of publication | pH-Dependent Spin State Population and 19F NMR Chemical Shift via Remote Ligand Protonation in an Iron(II) Complex |
| Authors of publication | Gaudette, Alexandra; Thorarinsdottir, Agnes E.; Harris, David |
| Journal of publication | Chemical Communications |
| Year of publication | 2017 |
| a | 15.049 ± 0.011 Å |
| b | 14.809 ± 0.01 Å |
| c | 29.11 ± 0.02 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6487 ± 8 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 7 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1198 |
| Residual factor for significantly intense reflections | 0.0785 |
| Weighted residual factors for significantly intense reflections | 0.1898 |
| Weighted residual factors for all reflections included in the refinement | 0.2152 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 203093 (current) | 2017-11-11 | cif/ Adding structures of 7120865 via cif-deposit CGI script. |
7120865.cif |
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Users of the data should acknowledge the original authors of the
structural data.