Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2231689
Preview
| Coordinates | 2231689.cif |
|---|---|
| Structure factors | 2231689.hkl |
| Original IUCr paper | HTML |
| Chemical name | (Acetylacetonato-κ^2^<i>O</i>,<i>O</i>')bis[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 | C39 H27 Ir N2 O4 |
| Calculated formula | C39 H27 Ir N2 O4 |
| SMILES | [Ir]123(c4ccccc4c4oc5ccc6ccccc6c5[n]14)([n]1c(oc4ccc5ccccc5c14)c1c3cccc1)OC(=CC(=[O]2)C)C |
| Title of publication | (Acetylacetonato-κ^2^<i>O</i>,<i>O</i>')bis[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 | Yin, Guojie |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | m1305 |
| a | 16.64 ± 0.003 Å |
| b | 17.384 ± 0.003 Å |
| c | 21.461 ± 0.004 Å |
| α | 90° |
| β | 95.026 ± 0.002° |
| γ | 90° |
| Cell volume | 6184.1 ± 1.9 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0361 |
| Residual factor for significantly intense reflections | 0.0233 |
| Weighted residual factors for significantly intense reflections | 0.0468 |
| Weighted residual factors for all reflections included in the refinement | 0.0506 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181238 (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 2/23/16. |
2231689.cif 2231689.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. |
2231689.cif 2231689.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231689.cif 2231689.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. | 2231689.cif 2231689.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231689.cif 2231689.hkl |
| 27822 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231689 via cif-deposit CGI script. |
2231689.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.