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Information card for entry 2012407
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| Coordinates | 2012407.cif |
|---|---|
| Structure factors | 2012407.hkl |
| Original IUCr paper | HTML |
| Chemical name | trans-Bis(benzoato-O)tetrakis(methanol-O)iron(II) |
|---|---|
| Formula | C18 H26 Fe O8 |
| Calculated formula | C18 H26 Fe O8 |
| SMILES | C(=O)(c1ccccc1)O[Fe]([OH]C)([OH]C)(OC(=O)c1ccccc1)([OH]C)[OH]C |
| Title of publication | <i>trans</i>-Bis(benzoato-<i>O</i>)tetrakis(methanol-<i>O</i>)iron(II): ligand bulk is not structure-determining |
| Authors of publication | McMullen, Sarah E.; Hagen, Karl S. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2002 |
| Journal volume | 58 |
| Journal issue | 1 |
| Pages of publication | m48 - m49 |
| a | 9.863 ± 0.001 Å |
| b | 12.065 ± 0.002 Å |
| c | 8.605 ± 0.001 Å |
| α | 90° |
| β | 101.45 ± 0.01° |
| γ | 90° |
| Cell volume | 1003.6 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.029 |
| Residual factor for significantly intense reflections | 0.027 |
| Weighted residual factors for significantly intense reflections | 0.077 |
| Weighted residual factors for all reflections included in the refinement | 0.078 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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Users of the data should acknowledge the original authors of the
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