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Information card for entry 2228486
Preview
| Coordinates | 2228486.cif |
|---|---|
| Structure factors | 2228486.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2,2-Difluoro-4-phenyl-1,3,2-dioxaborolo[4,5-<i>c</i>]chromen-5-ium-2-ide |
|---|---|
| Formula | C15 H9 B F2 O3 |
| Calculated formula | C15 H9 B F2 O3 |
| SMILES | [B]1(OC2=C(c3ccccc3)Oc3c(C2=[O]1)cccc3)(F)F |
| Title of publication | 2,2-Difluoro-4-phenyl-1,3,2-dioxaborolo[4,5-<i>c</i>]chromen-5-ium-2-ide |
| Authors of publication | Wera, Michał; Roshal, Alexander D.; Błażejowski, Jerzy |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3354 - o3355 |
| a | 7.1969 ± 0.001 Å |
| b | 9.7054 ± 0.0011 Å |
| c | 9.9986 ± 0.0015 Å |
| α | 74.31 ± 0.011° |
| β | 75.931 ± 0.013° |
| γ | 71.296 ± 0.011° |
| Cell volume | 627.43 ± 0.16 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.1256 |
| Residual factor for significantly intense reflections | 0.0582 |
| Weighted residual factors for significantly intense reflections | 0.2217 |
| Weighted residual factors for all reflections included in the refinement | 0.2335 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2228486.cif 2228486.hkl |
| 181205 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/84. |
2228486.cif 2228486.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228486.cif 2228486.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228486.cif 2228486.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. | 2228486.cif 2228486.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228486.cif 2228486.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228486.cif 2228486.hkl |
| 5792 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228482, 2228483, 2228484, 2228485, 2228486, 2228487, 2228488, 2228489, 2228490, 2228491 via cif-deposit CGI script. |
2228486.cif |
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Users of the data should acknowledge the original authors of the
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