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CIF Information Card
Information card for 2015287
2015286 << 2015287 >> 2015288Preview
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Coordinates |
2015287.cif |
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Original IUCr paper |
HTML |
Structure parameters
| Chemical name | syn-2^2^,4^2^-dihydroxy-1^5^,2^5^,3^5^,4^5^-tetranitro-1^2^,3^2^- bis(prop-2-enoxy)thiacalix[4]arene |
| Formula | - C30 H20 N4 O12 S4 - |
| Calculated formula | - C30 H20 N4 O12 S4 - |
| Title of publication | Unusual conformations of 1,3-dialkoxythiacalix[4]arenes in the solid state |
| Authors of publication | Kasyan, Oleg; Thondorf, Iris; Bolte, Michael; Kalchenko, Vitaly; Böhmer, Volker |
| Journal of publication | Acta Crystallographica, Section C |
| Year of publication | 2006 |
| Journal volume | 62 |
| Journal issue | 5 |
| Pages of publication | o289 - o294 |
| a | 17.2475 ± 0.0017 Å |
| b | 20.415 ± 0.0019 Å |
| c | 9.102 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3204.9 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Hermann-Mauguin symmetry space group | P n m a |
| Hall symmetry space group | -P 2ac 2n |
| Residual factor for all reflections | 0.1145 |
| Residual factor for observed reflections | 0.0926 |
| Weighted residual factors for the observed reflections | 0.2373 |
| Weighted residual factors for all reflections included in the refinement | 0.2565 |
| Goodness-of-fit parameter for observed reflections | 1.104 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |