Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2232045
Preview
| Coordinates | 2232045.cif |
|---|---|
| Structure factors | 2232045.hkl |
| Original IUCr paper | HTML |
| Chemical name | (Acetylacetonato-κ^2^<i>O</i>,<i>O</i>')bis[5-methoxy-2-\ (naphth[1,2-<i>d</i>][1,3]oxazol-2-yl)phenyl-κ^2^<i>C</i>^1^,\ <i>N</i>]iridium(III) |
|---|---|
| Formula | C41 H31 Ir N2 O6 |
| Calculated formula | C41 H31 Ir N2 O6 |
| SMILES | [Ir]123(c4cc(ccc4c4oc5ccc6ccccc6c5[n]24)OC)(c2cc(ccc2c2oc4ccc5ccccc5c4[n]32)OC)[O]=C(C)C=C(C)O1 |
| Title of publication | (Acetylacetonato-κ^2^<i>O</i>,<i>O</i>')bis[5-methoxy-2-(naphth[1,2-<i>d</i>][1,3]oxazol-2-yl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>]iridium(III) |
| Authors of publication | Li, Song; Yin, Guo-Jie; Wang, Shi-Min; Zhou, Yuan-Yuan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | m1343 |
| a | 16.618 ± 0.003 Å |
| b | 11.455 ± 0.002 Å |
| c | 18.993 ± 0.004 Å |
| α | 90° |
| β | 114.01 ± 0.03° |
| γ | 90° |
| Cell volume | 3302.7 ± 1.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0439 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.0893 |
| Weighted residual factors for all reflections included in the refinement | 0.0927 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181242 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/20. |
2232045.cif 2232045.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2232045.cif 2232045.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232045.cif 2232045.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2232045.cif 2232045.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2232045.cif 2232045.hkl |
| 29334 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232045 via cif-deposit CGI script. |
2232045.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.