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Information card for entry 1569777
Preview
| Coordinates | 1569777.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 2,5-Bis[5-(3,5-didodecyloxyphenyl)-1,3,4-oxadiazol-2-yl]-3,6-dimethylpyrazine |
|---|---|
| Formula | C70 H112 N6 O6 |
| Calculated formula | C70 H112 N6 O6 |
| Title of publication | 2,5-Bis[5-(3,5-dido-decyl-oxyphen-yl)-1,3,4-oxa-diazol-2-yl]-3,6-di-methyl-pyrazine. |
| Authors of publication | Joa, Benedikt; Schollmeyer, Dieter; Detert, Heiner |
| Journal of publication | IUCrData |
| Year of publication | 2023 |
| Journal volume | 8 |
| Journal issue | Pt 1 |
| Pages of publication | x230034 |
| a | 8.1119 ± 0.0003 Å |
| b | 9.5566 ± 0.0003 Å |
| c | 22.2332 ± 0.0008 Å |
| α | 90.553 ± 0.003° |
| β | 91.592 ± 0.003° |
| γ | 106.047 ± 0.003° |
| Cell volume | 1655.5 ± 0.1 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 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 all reflections | 0.0936 |
| Residual factor for significantly intense reflections | 0.0504 |
| Weighted residual factors for significantly intense reflections | 0.1256 |
| Weighted residual factors for all reflections included in the refinement | 0.1432 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.942 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 286008 (current) | 2023-09-05 | cif/ Adding structures of 1569777 via cif-deposit CGI script. |
1569777.cif |
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Users of the data should acknowledge the original authors of the
structural data.