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Information card for entry 7117967
Preview
| Coordinates | 7117967.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C79 H93 Cl2 N9 O12 |
|---|---|
| Calculated formula | C78.54 H93 Cl2 N8.77 O12 |
| Title of publication | Bis-urea macrocycles with a deep cavity |
| Authors of publication | Guobao Huang; Zhenfeng He; Chen-Xi Cai; Fangfang Pan; Dingqiao Yang; Kari Rissanen; Wei Jiang |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 15490 |
| a | 23.8532 ± 0.0002 Å |
| b | 16.58652 ± 0.00016 Å |
| c | 19.13712 ± 0.00018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7571.44 ± 0.12 Å3 |
| Cell temperature | 123 ± 0.1 K |
| Ambient diffraction temperature | 123 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0763 |
| Residual factor for significantly intense reflections | 0.0682 |
| Weighted residual factors for significantly intense reflections | 0.194 |
| Weighted residual factors for all reflections included in the refinement | 0.2042 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 169192 (current) | 2015-10-20 | cif/ Adding structures of 7117966, 7117967, 7117968, 7117969 via cif-deposit CGI script. |
7117967.cif |
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Users of the data should acknowledge the original authors of the
structural data.