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Information card for entry 4344431
Preview
| Coordinates | 4344431.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C41.5 H43 F6 Ir N7 O1.5 |
|---|---|
| Calculated formula | C41.5 H43 F6 Ir N7 O1.5 |
| Title of publication | Ir(III)-Based Phosphors with Bipyrazolate Ancillaries; Rational Design, Photophysics, and Applications in Organic Light-Emitting Diodes. |
| Authors of publication | Liao, Jia-Ling; Chi, Yun; Sie, Zong-Ting; Ku, Chia-Hao; Chang, Chih-Hao; Fox, Mark A.; Low, Paul J.; Tseng, Meu-Rurng; Lee, Gene-Hsiang |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2015 |
| Journal volume | 54 |
| Journal issue | 22 |
| Pages of publication | 10811 - 10821 |
| a | 12.7383 ± 0.0006 Å |
| b | 12.8295 ± 0.0006 Å |
| c | 14.6989 ± 0.0007 Å |
| α | 65.3518 ± 0.0009° |
| β | 76.0091 ± 0.0009° |
| γ | 79.6834 ± 0.0011° |
| Cell volume | 2110.18 ± 0.17 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0457 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.0952 |
| Weighted residual factors for all reflections included in the refinement | 0.0981 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.138 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4344431.cif |
| 176429 | 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. |
4344431.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. |
4344431.cif |
| 170785 | 2015-12-06 | cif/ Updating files of 4344430, 4344431, 4344432 Original log message: Adding full bibliography for 4344430--4344432.cif. |
4344431.cif |
| 169970 | 2015-11-04 | cif/ Adding structures of 4344430, 4344431, 4344432 via cif-deposit CGI script. |
4344431.cif |
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Users of the data should acknowledge the original authors of the
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