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Information card for entry 2240417
Preview
| Coordinates | 2240417.cif |
|---|---|
| Structure factors | 2240417.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3,9-Bis(2,6-difluorophenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane |
|---|---|
| Formula | C19 H16 F4 O4 |
| Calculated formula | C19 H16 F4 O4 |
| SMILES | C12(COC(c3c(cccc3F)F)OC1)COC(OC2)c1c(cccc1F)F |
| Title of publication | Crystal structure of <i>rac</i>-3,9-bis(2,6-difluorophenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane |
| Authors of publication | Chen, Liang; Li, Zhengyi; Jin, Linlin; Sun, Xiaoqiang; Wang, Zhiming |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| Pages of publication | o127 - o128 |
| a | 28.96 ± 0.005 Å |
| b | 5.5627 ± 0.0011 Å |
| c | 11.205 ± 0.002 Å |
| α | 90° |
| β | 95.442 ± 0.004° |
| γ | 90° |
| Cell volume | 1796.9 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0554 |
| Residual factor for significantly intense reflections | 0.0501 |
| Weighted residual factors for significantly intense reflections | 0.1423 |
| Weighted residual factors for all reflections included in the refinement | 0.1483 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240417.cif 2240417.hkl |
| 181904 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240417.cif 2240417.hkl |
| 181324 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/04. |
2240417.cif 2240417.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240417.cif 2240417.hkl |
| 130104 | 2015-01-25 | cif/ hkl/ Adding structures of 2240417 via cif-deposit CGI script. |
2240417.cif 2240417.hkl |
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Users of the data should acknowledge the original authors of the
structural data.