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Information card for entry 2236285
Preview
| Coordinates | 2236285.cif |
|---|---|
| Structure factors | 2236285.hkl |
| Original IUCr paper | HTML |
| Chemical name | Hexamethyl 13,14-dioxapentacyclo[8.2.1.1^4,7^.0^2,9^.0^3,8^]tetradeca- 5,11-diene-1,4,5,6,11,12-hexacarboxylate |
|---|---|
| Formula | C24 H24 O14 |
| Calculated formula | C24 H24 O14 |
| SMILES | COC(=O)C1=C(C(=O)OC)[C@@]2(O[C@H]1[C@H]1[C@@H]3[C@@H]4O[C@]([C@@H]3[C@@H]21)(C(=C4C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC.COC(=O)C1=C(C(=O)OC)[C@]2(O[C@@H]1[C@@H]1[C@H]3[C@H]4O[C@@]([C@H]3[C@H]21)(C(=C4C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC |
| Title of publication | Hexamethyl 13,14-dioxapentacyclo[8.2.1.1^4,7^.0^2,9^.0^3,8^]tetradeca-5,11-diene-1,4,5,6,11,12-hexacarboxylate |
| Authors of publication | Lough, Alan J.; Jack, Kelsey; Tam, William |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o2963 |
| a | 25.1309 ± 0.0018 Å |
| b | 10.084 ± 0.0007 Å |
| c | 9.5922 ± 0.0007 Å |
| α | 90° |
| β | 95.43 ± 0.002° |
| γ | 90° |
| Cell volume | 2419.9 ± 0.3 Å3 |
| Cell temperature | 147 ± 2 K |
| Ambient diffraction temperature | 147 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.043 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.0924 |
| Weighted residual factors for all reflections included in the refinement | 0.0976 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181284 (current) | 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 2/23/62. |
2236285.cif 2236285.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. |
2236285.cif 2236285.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236285.cif 2236285.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. | 2236285.cif 2236285.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236285.cif 2236285.hkl |
| 69854 | 2012-12-21 | cif/ Adding structures of 2236285 via cif-deposit CGI script. |
2236285.cif |
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Users of the data should acknowledge the original authors of the
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