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Information card for entry 1520554
Preview
| Coordinates | 1520554.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C51 H33 Co F4 N8 |
|---|---|
| Calculated formula | C51 H33 Co F4 N8 |
| SMILES | [Co]123(n4c5=C(c6[n]1c(cc6)=C(c1c(F)cccc1F)c1n2c(c2n3c(cc2)C(c2c(F)cccc2F)=c4cc5)cc1)c1ncccn1)([n]1ccccc1)[n]1ccccc1.c1ccccc1 |
| Title of publication | Porphyrins and Corroles with 2,6-Pyrimidyl Substituents. |
| Authors of publication | Saltsman, Irena; Goldberg, Israel; Gross, Zeev |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 13 |
| Pages of publication | 3214 - 3217 |
| a | 12.3996 ± 0.0011 Å |
| b | 15.4999 ± 0.0013 Å |
| c | 21.5037 ± 0.0019 Å |
| α | 90° |
| β | 97.248 ± 0.004° |
| γ | 90° |
| Cell volume | 4099.8 ± 0.6 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0442 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.0734 |
| Weighted residual factors for all reflections included in the refinement | 0.0783 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1520554.cif |
| 211332 | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
1520554.cif |
| 140254 | 2015-07-05 | cif/ Updating files of 1520552, 1520553, 1520554 Original log message: Adding full bibliography for 1520552--1520554.cif. |
1520554.cif |
| 139307 | 2015-06-18 | cif/ Adding structures of 1520552, 1520553, 1520554 via cif-deposit CGI script. |
1520554.cif |
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