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Information card for entry 1543084
Preview
| Coordinates | 1543084.cif |
|---|---|
| Structure factors | 1543084.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Ferrocenylmethyl-2,2-dimethyl-5-(prop-2-ynyl)-1,3-dioxane-4,6-dione |
|---|---|
| Formula | C20 H20 Fe O4 |
| Calculated formula | C20 H20 Fe O4 |
| SMILES | [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[c]81CC1(C(=O)OC(OC1=O)(C)C)CC#C |
| Title of publication | 5-Ferrocenylmethyl-2,2-dimethyl-5-(prop-2-ynyl)-1,3-dioxane-4,6-dione |
| Authors of publication | Naier, Benjamin; Laus, Gerhard; Wurst, Klaus; Schottenberger, Herwig |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 4 |
| Pages of publication | x160569 |
| a | 9.8263 ± 0.0004 Å |
| b | 7.4617 ± 0.0002 Å |
| c | 11.9888 ± 0.0004 Å |
| α | 90° |
| β | 91.956 ± 0.001° |
| γ | 90° |
| Cell volume | 878.52 ± 0.05 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0235 |
| Residual factor for significantly intense reflections | 0.0212 |
| Weighted residual factors for significantly intense reflections | 0.0511 |
| Weighted residual factors for all reflections included in the refinement | 0.0521 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 182045 (current) | 2016-04-13 | cif/ hkl/ Adding structures of 1543084 via cif-deposit CGI script. |
1543084.cif 1543084.hkl |
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Users of the data should acknowledge the original authors of the
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