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Information card for entry 2103788
Preview
| Coordinates | 2103788.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 1,1'-Dihydroxy-2,2'-(1,4,7,10-tetraoxadeca-1,10-diyl)-6,6'-(2,5-diazahexa-1,5- -diene-1,6-diyl)dibenzene |
|---|---|
| Formula | C22 N2 O6 |
| Calculated formula | C22 N2 O6 |
| SMILES | Oc1c2cccc1OCCOCCOCCOc1cccc(C=NCCN=C2)c1O |
| Title of publication | 22 Space-group changes |
| Authors of publication | Clemente, Dore Augusto; Marzotto, Armando |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2003 |
| Journal volume | 59 |
| Journal issue | 1 |
| Pages of publication | 43 - 50 |
| a | 12.148 ± 0.002 Å |
| b | 8.251 ± 0.002 Å |
| c | 21.69 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2174.1 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0195 |
| Residual factor for significantly intense reflections | 0.0193 |
| Weighted residual factors for significantly intense reflections | 0.0699 |
| Weighted residual factors for all reflections included in the refinement | 0.0767 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.631 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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