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Information card for entry 8105835
Preview
| Coordinates | 8105835.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C7 H9 I5 N4 O2 |
|---|---|
| Calculated formula | C7 H9 I5 N4 O2 |
| SMILES | I[I-]I.II.O=C1N(C(=O)c2[nH]c[nH+]c2N1C)C |
| Title of publication | A cyclic I10 2− anion in the layered crystal structure of theophyllinium pentaiodide, C7H9I5N4O2 |
| Authors of publication | Reiss, Guido J. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2019 |
| Journal volume | 234 |
| Journal issue | 4 |
| Pages of publication | 737 - 739 |
| a | 9.46793 ± 0.0001 Å |
| b | 11.58276 ± 0.00012 Å |
| c | 16.41497 ± 0.00018 Å |
| α | 90° |
| β | 100.844 ± 0.001° |
| γ | 90° |
| Cell volume | 1768 ± 0.03 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0334 |
| Residual factor for significantly intense reflections | 0.0306 |
| Weighted residual factors for significantly intense reflections | 0.071 |
| Weighted residual factors for all reflections included in the refinement | 0.0728 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.399 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 278078 (current) | 2022-09-22 | cif/ Adding structures of 8105835 via cif-deposit CGI script. |
8105835.cif |
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Users of the data should acknowledge the original authors of the
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