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Information card for entry 4123787
Preview
| Coordinates | 4123787.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C396 H564 Cl9 N39 O87 |
|---|---|
| Calculated formula | C396.03 H495.09 Cl9 N39 O87 |
| Title of publication | Discrete stacking of aromatic oligoamide macrocycles. |
| Authors of publication | Wu, Xiangxiang; Liu, Rui; Sathyamoorthy, Bharathwaj; Yamato, Kazuhiro; Liang, Guoxing; Shen, Lin; Ma, Sufang; Sukumaran, Dinesh K.; Szyperski, Thomas; Fang, Weihai; He, Lan; Chen, Xuebo; Gong, Bing |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 18 |
| Pages of publication | 5879 - 5882 |
| a | 26.449 ± 0.007 Å |
| b | 26.449 ± 0.007 Å |
| c | 59.41 ± 0.03 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 35992 ± 2 Å3 |
| Cell temperature | 110 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 146 |
| Hermann-Mauguin space group symbol | R 3 :H |
| Hall space group symbol | R 3 |
| Residual factor for all reflections | 0.1864 |
| Residual factor for significantly intense reflections | 0.0913 |
| Weighted residual factors for significantly intense reflections | 0.2397 |
| Weighted residual factors for all reflections included in the refinement | 0.2791 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.801 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176429 (current) | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
4123787.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4123787.cif |
| 137987 | 2015-06-04 | cif/ Adding structures of 4123787 via cif-deposit CGI script. |
4123787.cif |
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Users of the data should acknowledge the original authors of the
structural data.