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Information card for entry 2234327
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| Coordinates | 2234327.cif |
|---|---|
| Structure factors | 2234327.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1-Fluoro-3,3-dimethyl-1,3-dihydro-1λ^3^-benzo[<i>d</i>][1,2]iodoxole |
|---|---|
| Formula | C9 H10 F I O |
| Calculated formula | C9 H10 F I O |
| SMILES | c12ccccc1C(C)(C)O[I]2F |
| Title of publication | 1-Fluoro-3,3-dimethyl-1,3-dihydro-1λ^3^-benzo[<i>d</i>][1,2]iodoxole |
| Authors of publication | Legault, Claude Y.; Prévost, Julie |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | o1238 |
| a | 7.983 ± 0.006 Å |
| b | 10.188 ± 0.008 Å |
| c | 11.691 ± 0.005 Å |
| α | 83.13 ± 0.05° |
| β | 79.01 ± 0.05° |
| γ | 78.27 ± 0.06° |
| Cell volume | 910.7 ± 1.1 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 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 | 0.0407 |
| Residual factor for significantly intense reflections | 0.0295 |
| Weighted residual factors for significantly intense reflections | 0.0701 |
| Weighted residual factors for all reflections included in the refinement | 0.0732 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2234327.cif 2234327.hkl |
| 181265 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/43. |
2234327.cif 2234327.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2234327.cif 2234327.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234327.cif 2234327.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2234327.cif 2234327.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234327.cif 2234327.hkl |
| 55598 | 2012-05-05 | cif/ Adding structures of 2234327 via cif-deposit CGI script. |
2234327.cif |
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Users of the data should acknowledge the original authors of the
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