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Information card for entry 7224238
Preview
| Coordinates | 7224238.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | cis-dipyridylcalix[4]pyrrole |
|---|---|
| Formula | C39 H46 N6 O2 |
| Calculated formula | C39 H46 N6 O2 |
| SMILES | c12C(c3ccc(C(c4ccc([nH]4)C(c4ccc(C(c([nH]2)cc1)(c1ccncc1)C)[nH]4)(C)C)(c1ccncc1)C)[nH]3)(C)C.O.O=C(C)C |
| Title of publication | Self-organization of dipyridylcalix[4]pyrrole into a supramolecular cage for dicarboxylates |
| Authors of publication | Miyaji, Hidekazu; Kiriyama, Naoaki; Ebihara, Masahiro; Udagawa, Taro |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| a | 9.931 ± 0.003 Å |
| b | 10.822 ± 0.003 Å |
| c | 16.924 ± 0.005 Å |
| α | 95.265 ± 0.005° |
| β | 98.127 ± 0.004° |
| γ | 92.686 ± 0.005° |
| Cell volume | 1789.7 ± 0.9 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1547 |
| Residual factor for significantly intense reflections | 0.0624 |
| Weighted residual factors for significantly intense reflections | 0.15 |
| Weighted residual factors for all reflections included in the refinement | 0.2069 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.891 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176401 (current) | 2016-02-12 | cif/ Adding structures of 7224238, 7224239 via cif-deposit CGI script. |
7224238.cif |
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Users of the data should acknowledge the original authors of the
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