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CIF Information Card
Information card for 4115223
4115222 << 4115223 >> 4115224Preview
|
Coordinates |
4115223.cif |
Structure parameters
| Formula | - C111 H131.5 Cl N5 O13.5 - |
| Calculated formula | - C111 H130 Cl N5 O13.5 - |
| Title of publication | Anion-Templated Rotaxane Formation |
| Authors of publication | James A. Wisner; Paul D. Beer; Michael G. B. Drew; Mark R. Sambrook |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2002 |
| Journal volume | 124 |
| Pages of publication | 12469 - 12476 |
| a | 14.73 ± 0.02 Å |
| b | 18.51 ± 0.02 Å |
| c | 21.25 ± 0.03 Å |
| α | 100.249 ± 0.01° |
| β | 106.678 ± 0.01° |
| γ | 101.871 ± 0.01° |
| Cell volume | 5255 ± 12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Hermann-Mauguin symmetry space group | P -1 |
| Hall symmetry space group | -P 1 |
| Residual factor for all reflections | 0.3247 |
| Residual factor for observed reflections | 0.1133 |
| Weighted residual factors for the observed reflections | 0.2856 |
| Weighted residual factors for all reflections included in the refinement | 0.344 |
| Goodness-of-fit parameter for observed reflections | 0.882 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |