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Information card for entry 1554969
Preview
| Coordinates | 1554969.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H26 N4 O2 |
|---|---|
| Calculated formula | C32 H26 N4 O2 |
| SMILES | C(=O)(C)c1c(c2ccccc2)c(c2ccc[nH]2)[nH]c1c1c(c(c2ccccc2)c(c2ccc[nH]2)[nH]1)C(=O)C |
| Title of publication | Quaterpyrroles as building blocks for the synthesis of expanded porphyrins. |
| Authors of publication | Anguera, Gonzalo; Kauffmann, Brice; Borrell, José I; Borrós, Salvador; Sánchez-García, David |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 9 |
| Pages of publication | 2194 - 2197 |
| a | 16.098 ± 0.003 Å |
| b | 8.0852 ± 0.0016 Å |
| c | 19.417 ± 0.004 Å |
| α | 90° |
| β | 103.12 ± 0.03° |
| γ | 90° |
| Cell volume | 2461.3 ± 0.9 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.059 |
| Residual factor for significantly intense reflections | 0.0527 |
| Weighted residual factors for significantly intense reflections | 0.1479 |
| Weighted residual factors for all reflections included in the refinement | 0.1506 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.119 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554969.cif |
| 238243 | 2019-11-24 | cif/ Adding structures of 1554969 via cif-deposit CGI script. |
1554969.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.