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Information card for entry 2241201
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| Coordinates | 2241201.cif |
|---|---|
| Structure factors | 2241201.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (1,2-Diphenylpenta-1,3-dien-1-yl-5-ylidene)diiodido(triphenylphosphane)iridium(III) |
|---|---|
| Formula | C35 H28 I2 Ir P |
| Calculated formula | C35 H28 I2 Ir P |
| SMILES | [Ir]1(I)(I)([P](c2ccccc2)(c2ccccc2)c2ccccc2)C(=C(C=CC=1)c1ccccc1)c1ccccc1 |
| Title of publication | Crystal structures of two unusual, high oxidation state, 16-electron iridabenzenes |
| Authors of publication | Chase, Daniel T.; Zakharov, Lev N.; Haley, Michael M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 11 |
| Pages of publication | 1315 - 1318 |
| a | 10.5973 ± 0.0014 Å |
| b | 11.9431 ± 0.0016 Å |
| c | 24.457 ± 0.003 Å |
| α | 90° |
| β | 93.331 ± 0.003° |
| γ | 90° |
| Cell volume | 3090.2 ± 0.7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.1073 |
| Residual factor for significantly intense reflections | 0.0557 |
| Weighted residual factors for significantly intense reflections | 0.0945 |
| Weighted residual factors for all reflections included in the refinement | 0.1145 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181913 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12. |
2241201.cif 2241201.hkl |
| 167929 | 2015-10-14 | cif/ hkl/ Adding structures of 2241200, 2241201 via cif-deposit CGI script. |
2241201.cif 2241201.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.