Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7224239
Preview
| Coordinates | 7224239.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | trans-dipyridylcalix[4]pyrrole |
|---|---|
| Formula | C36 H40 N6 O |
| Calculated formula | C36 H42 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 |
| 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 | 17.908 ± 0.01 Å |
| b | 12.767 ± 0.007 Å |
| c | 14.894 ± 0.008 Å |
| α | 90° |
| β | 102.821 ± 0.01° |
| γ | 90° |
| Cell volume | 3320 ± 3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1521 |
| Residual factor for significantly intense reflections | 0.0861 |
| Weighted residual factors for significantly intense reflections | 0.1972 |
| Weighted residual factors for all reflections included in the refinement | 0.2344 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.127 |
| 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. |
7224239.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.