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Information card for entry 8107280
Preview
| Coordinates | 8107280.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C7 H11 I3 N4 O3 |
|---|---|
| Calculated formula | C7 H11 I3 N4 O3 |
| Title of publication | An I 6 2 − ${μathrm{I}}_{6}^{2-}$ anion in the crystal structure of theophyllinium triiodide monohydrate, C7H11I3N4O3 |
| Authors of publication | Reiss, Guido J.; Wyshusek, Maik; Rheinländer, Jana C. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2022 |
| Journal volume | 237 |
| Journal issue | 6 |
| Pages of publication | 1017 - 1020 |
| a | 9.28478 ± 0.00014 Å |
| b | 12.2214 ± 0.0002 Å |
| c | 13.4088 ± 0.0002 Å |
| α | 76.2062 ± 0.0014° |
| β | 88.2421 ± 0.0013° |
| γ | 89.4102 ± 0.0013° |
| Cell volume | 1476.95 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0243 |
| Residual factor for significantly intense reflections | 0.0197 |
| Weighted residual factors for significantly intense reflections | 0.0469 |
| Weighted residual factors for all reflections included in the refinement | 0.0493 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284119 (current) | 2023-06-01 | cif/ Adding structures of 8107280 via cif-deposit CGI script. |
8107280.cif |
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Users of the data should acknowledge the original authors of the
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