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Information card for entry 1551633
Preview
| Coordinates | 1551633.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 4,4'-Bi(3-(1-methylethoxy)-3-cyclobutene-1,2-dione |
|---|---|
| Formula | C14 H14 O6 |
| Calculated formula | C14 H14 O6 |
| SMILES | C1(=C(C(=O)C1=O)OC(C)C)C1=C(C(=O)C1=O)OC(C)C |
| Title of publication | Crystal Structure of 4,4′-Bi(3-(1-methylethoxy)-3-cyclobutene-1,2-dione) |
| Authors of publication | UEJI, Kan; TAMAKI, Yoshinori; MIYAMURA, Kazuo |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2015 |
| Journal volume | 31 |
| Journal issue | 0 |
| Pages of publication | 57 |
| a | 5.6929 ± 0.0005 Å |
| b | 13.3409 ± 0.0013 Å |
| c | 9.5865 ± 0.0009 Å |
| α | 90° |
| β | 106.414 ± 0.002° |
| γ | 90° |
| Cell volume | 698.41 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0683 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.0894 |
| Weighted residual factors for all reflections included in the refinement | 0.0991 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.903 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216244 (current) | 2019-06-20 | cif/ Adding structures of 1551633 via cif-deposit CGI script. |
1551633.cif |
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