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Information card for entry 8103128
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| Coordinates | 8103128.cif |
|---|
| Chemical name | bis(acetylacetonato-κ^2^O,O')(diacetylmethanido-κC) (3-pyridinemethanol)iridium(III), Ir(C~5~H~7~0~2~)~3~(C~6~H~7~NO) |
|---|---|
| Formula | C21 H28 Ir N O7 |
| Calculated formula | C21 H28 Ir N O7 |
| SMILES | [Ir]12([n]3cccc(CO)c3)(OC(=CC(=[O]1)C)C)([O]=C(C)C=C(O2)C)C(C(=O)C)C(=O)C |
| Title of publication | Crystal structure of bis(acetylacetonato-?2O,O')-(diacetylmethanido-?C)(3-pyridylmethanol)iridium(III), Ir(C5H7O2)3(C6H7NO) |
| Authors of publication | Qiao-Wen Chang; Chang-Yi Hu; Jia-Lin Chen; Qing-Song Ye; Xi-Zhu Chen; Li-Qiao Chen; Yao Yu; Wei-Ping Liu |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2011 |
| Journal volume | 226 |
| Journal issue | 3 |
| Pages of publication | 355 |
| a | 16.9384 ± 0.0018 Å |
| b | 8.0768 ± 0.0008 Å |
| c | 16.2652 ± 0.0017 Å |
| α | 90° |
| β | 95.124 ± 0.001° |
| γ | 90° |
| Cell volume | 2216.3 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0355 |
| Residual factor for significantly intense reflections | 0.0281 |
| Weighted residual factors for significantly intense reflections | 0.0498 |
| Weighted residual factors for all reflections included in the refinement | 0.0527 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.939 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176728 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8103128.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8103128.cif |
| 29084 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 8103128 via cif-deposit CGI script. |
8103128.cif |
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