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Information card for entry 7117070
Preview
| Coordinates | 7117070.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H6 F3 I O6 S |
|---|---|
| Calculated formula | C8 H6 F3 I O6 S |
| SMILES | [I+]1([O]=C(O)c2c1cccc2)O.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Preparation, structure, and versatile reactivity of pseudocyclic benziodoxole triflate, new hypervalent iodine reagent |
| Authors of publication | Akira Yoshimura; Khiem C. Nguyen; Scott C. Klasen; Akio Saito; Victor N. Nemykin; Viktor V. Zhdankin |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 7835 |
| a | 5.4618 ± 0.0006 Å |
| b | 9.7781 ± 0.0011 Å |
| c | 11.8765 ± 0.0013 Å |
| α | 98.2 ± 0.007° |
| β | 93.463 ± 0.007° |
| γ | 91.657 ± 0.007° |
| Cell volume | 626.19 ± 0.12 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 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 | 0.1351 |
| Residual factor for significantly intense reflections | 0.0834 |
| Weighted residual factors for all reflections | 0.2099 |
| Weighted residual factors for significantly intense reflections | 0.1541 |
| Weighted residual factors for all reflections included in the refinement | 0.2099 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9851 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 7117069 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287519 (current) | 2023-11-10 | cod/ (saulius@tasmanijos-velnias) Marking up COD duplicates based on automatic matching in: Path: outputs/cod-new-duplicates-expanded.tsv Name: cod-new-duplicates-expanded.tsv Working Copy Root Path: /home/saulius/struct/COD-crude-data URL: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Relative URL: ^/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Repository Root: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data Repository UUID: f03e6fd5-de02-4a89-aa47-d94ad8425ebd Revision: 7431 Node Kind: file Schedule: normal Last Changed Author: saulius Last Changed Rev: 7431 Last Changed Date: 2023-11-10 16:55:42 +0200 (Fri, 10 Nov 2023) Text Last Updated: 2023-11-10 16:31:20 +0200 (Fri, 10 Nov 2023) Checksum: 0c965281867bf38581b3e32df20963a23950bd46 |
7117070.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7117070.cif |
| 135387 | 2015-04-27 | cif/ Adding structures of 7117069, 7117070 via cif-deposit CGI script. |
7117070.cif |
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Users of the data should acknowledge the original authors of the
structural data.