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Information card for entry 2240645
Preview
| Coordinates | 2240645.cif |
|---|---|
| Structure factors | 2240645.hkl |
| Original paper (by DOI) | HTML |
| Common name | 1,4-Bis(methoxycarbonyl)-2,5-bis(diphenyloxyphosphoryloxy)cyclohexa-1,4-diene |
|---|---|
| Chemical name | Dimethyl 2,5-bis[(diphenoxyphosphoryl)oxy]cyclohexa-1,4-diene-1,4-dicarboxylate |
| Formula | C34 H30 O12 P2 |
| Calculated formula | C34 H30 O12 P2 |
| SMILES | c1(ccccc1)OP(=O)(Oc1ccccc1)OC1=C(CC(=C(C1)C(=O)OC)OP(=O)(Oc1ccccc1)Oc1ccccc1)C(=O)OC |
| Title of publication | Crystal structure of dimethyl 2,5-bis[(diphenoxyphosphoryl)oxy]cyclohexa-1,4-diene-1,4-dicarboxylate |
| Authors of publication | Gao, Lei; Ma, Zongshan; Yan, Hong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 6 |
| Pages of publication | o401 - o402 |
| a | 12.272 ± 0.01 Å |
| b | 10.629 ± 0.008 Å |
| c | 13.174 ± 0.01 Å |
| α | 90° |
| β | 113.644 ± 0.01° |
| γ | 90° |
| Cell volume | 1574 ± 2 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0606 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for significantly intense reflections | 0.0957 |
| Weighted residual factors for all reflections included in the refinement | 0.0991 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181906 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/06 |
2240645.cif 2240645.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240645.cif 2240645.hkl |
| 136435 | 2015-05-13 | cif/ hkl/ Adding structures of 2240645 via cif-deposit CGI script. |
2240645.cif 2240645.hkl |
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