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Information card for entry 1548986
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| Coordinates | 1548986.cif |
|---|---|
| Structure factors | 1548986.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(2-formylphenyl) benzene-1,2-dicarboxylate |
|---|---|
| Formula | C22 H14 O6 |
| Calculated formula | C22 H14 O6 |
| SMILES | O=C(Oc1ccccc1C=O)c1ccccc1C(=O)Oc1ccccc1C=O |
| Title of publication | Bis(2-formylphenyl) benzene-1,2-dicarboxylate |
| Authors of publication | Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Hawaiz, Farouq E.; Ayoob, Mzgin M.; Hussein, Awaz J. |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 2 |
| Pages of publication | x180251 |
| a | 8.1833 ± 0.0002 Å |
| b | 15.4412 ± 0.0004 Å |
| c | 15.525 ± 0.0004 Å |
| α | 110.657 ± 0.001° |
| β | 104.919 ± 0.001° |
| γ | 90.516 ± 0.001° |
| Cell volume | 1762.9 ± 0.08 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0872 |
| Residual factor for significantly intense reflections | 0.0537 |
| Weighted residual factors for significantly intense reflections | 0.131 |
| Weighted residual factors for all reflections included in the refinement | 0.153 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206612 (current) | 2018-02-23 | cif/ hkl/ Adding structures of 1548986 via cif-deposit CGI script. |
1548986.cif 1548986.hkl |
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Users of the data should acknowledge the original authors of the
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