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Information card for entry 2010547
Preview
| Coordinates | 2010547.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C14 H14 Cl2 Fe N3 O3 |
|---|---|
| Calculated formula | C14 H14 Cl2 Fe N3 O3 |
| SMILES | [Fe]12(Cl)(Cl)([OH]CC)[n]3ccccc3C(=O)N1C(=O)c1[n]2cccc1 |
| Title of publication | [Fe(C~12~H~8~N~3~O~2~)Cl~2~(<i>R</i>OH)], with <i>R</i> = Me and Et |
| Authors of publication | Kajiwara, Takashi; Ito, Tasuku |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2000 |
| Journal volume | 56 |
| Journal issue | 1 |
| Pages of publication | 22 - 23 |
| a | 8.5609 ± 0.0006 Å |
| b | 8.5998 ± 0.0006 Å |
| c | 12.0245 ± 0.0009 Å |
| α | 99.744 ± 0.001° |
| β | 99.944 ± 0.001° |
| γ | 110.483 ± 0.001° |
| Cell volume | 791.13 ± 0.1 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.033 |
| Residual factor for significantly intense reflections | 0.028 |
| Weighted residual factors for all reflections included in the refinement | 0.075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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