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Information card for entry 8104977
Preview
| Coordinates | 8104977.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H33 Cl9 Fe2 N12 O9 |
|---|---|
| Calculated formula | C21 H33 Cl9 Fe2 N12 O9 |
| Title of publication | Cones with a three-fold symmetry constructed from three hydrogen bonded theophyllinium cations that coat [FeCl4]− anions in the crystal structure of tris(theophyllinium) bis(tetrachloridoferrate(III)) chloride trihydrate, C21H33Cl9Fe2N12O9 |
| Authors of publication | Reiss, Guido J.; Wyshusek, Maik |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2022 |
| Journal volume | 237 |
| Journal issue | 1 |
| Pages of publication | 121 - 124 |
| a | 13.1897 ± 0.0003 Å |
| b | 13.1897 ± 0.0003 Å |
| c | 39.5222 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 5954.4 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0312 |
| Residual factor for significantly intense reflections | 0.0255 |
| Weighted residual factors for significantly intense reflections | 0.0707 |
| Weighted residual factors for all reflections included in the refinement | 0.0743 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.262 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274171 (current) | 2022-03-31 | cif/ Adding structures of 8104977 via cif-deposit CGI script. |
8104977.cif |
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