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Information card for entry 2108257
Preview
| Coordinates | 2108257.cif |
|---|---|
| Structure factors | 2108257.hkl |
| Original paper (by DOI) | HTML |
| Formula | C14 H15 Fe N2 O7 |
|---|---|
| Calculated formula | C14 H15 Fe N2 O7 |
| SMILES | [Fe]123(OC(=O)c4[n]3c(ccc4)C(=O)O1)([O]=C(C)C=C(O2)C)[OH2].N#CC |
| Title of publication | Control of crystal structure using temperature and time |
| Authors of publication | Zacharias, Savannah C.; Ramon, Gaëlle; Bourne, Susan A. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 4 |
| a | 8.6448 ± 0.0017 Å |
| b | 9.026 ± 0.0018 Å |
| c | 10.773 ± 0.002 Å |
| α | 93.169 ± 0.005° |
| β | 100.097 ± 0.004° |
| γ | 99.996 ± 0.004° |
| Cell volume | 811.8 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0358 |
| Residual factor for significantly intense reflections | 0.0299 |
| Weighted residual factors for significantly intense reflections | 0.0718 |
| Weighted residual factors for all reflections included in the refinement | 0.0752 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 208648 (current) | 2018-06-26 | cif/ hkl/ Adding structures of 2108257, 2108258, 2108259 via cif-deposit CGI script. |
2108257.cif 2108257.hkl |
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Users of the data should acknowledge the original authors of the
structural data.