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Information card for entry 8000137
Preview
| Coordinates | 8000137.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C37 H40 N2 O8 |
|---|---|
| Calculated formula | C37 H40 N2 O8 |
| SMILES | [o+]1c2c(c(c3c(C(=O)[O-])cccc3)c3c1cc(N(CC)CC)cc3)ccc(N(CC)CC)c2.Oc1cc(cc(O)c1O)C(=O)OCC |
| Title of publication | Molecular Structures of the Coloring Species of a Leuco Dye with Phenolic Color Developers |
| Authors of publication | Sekiguchi, Yumiko; Takayama, Satoshi; Gotanda, Takeshi; Sano, Kenji |
| Journal of publication | Chemistry Letters |
| Year of publication | 2007 |
| Journal volume | 36 |
| Journal issue | 8 |
| Pages of publication | 1010 |
| a | 11.4829 ± 0.001 Å |
| b | 11.8021 ± 0.0009 Å |
| c | 12.482 ± 0.001 Å |
| α | 85.808 ± 0.005° |
| β | 87.215 ± 0.006° |
| γ | 81.942 ± 0.006° |
| Cell volume | 1669.1 ± 0.2 Å3 |
| Cell temperature | 293.1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.0834 |
| Weighted residual factors for all reflections included in the refinement | 0.1515 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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Users of the data should acknowledge the original authors of the
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