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Information card for entry 7036482
Preview
| Coordinates | 7036482.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H37 Ir N8 O4 |
|---|---|
| Calculated formula | C52 H37 Ir N8 O4 |
| SMILES | c1c(C2=c3n4[Ir]56([n]7ccccc7)([n]7ccccc7)n7c(ccc7C(=c7[n]6c(cc7)c6n5c2cc6)c2ccc(cc2)C#N)C(c2cc(OC)c(OC)cc2OC)=c4cc3)ccc(c1)C#N.O |
| Title of publication | NIR-emissive iridium(iii) corrole complexes as efficient singlet oxygen sensitizers. |
| Authors of publication | Sinha, Woormileela; Ravotto, Luca; Ceroni, Paola; Kar, Sanjib |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2015 |
| Journal volume | 44 |
| Journal issue | 40 |
| Pages of publication | 17767 - 17773 |
| a | 9.7267 ± 0.0007 Å |
| b | 21.9839 ± 0.0017 Å |
| c | 20.4249 ± 0.0014 Å |
| α | 90° |
| β | 100.929 ± 0.004° |
| γ | 90° |
| Cell volume | 4288.3 ± 0.5 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0963 |
| Residual factor for significantly intense reflections | 0.0639 |
| Weighted residual factors for significantly intense reflections | 0.1737 |
| Weighted residual factors for all reflections included in the refinement | 0.1933 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| 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. |
7036482.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. |
7036482.cif |
| 161934 | 2015-10-09 | cif/ Updating files of 7036482, 7036483 Original log message: Adding full bibliography for 7036482--7036483.cif. |
7036482.cif |
| 155865 | 2015-09-11 | cif/ Adding structures of 7036482, 7036483 via cif-deposit CGI script. |
7036482.cif |
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