Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7032766
Preview
| Coordinates | 7032766.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C54 H58 B Cl2 Ir N O3 P |
|---|---|
| Calculated formula | C54 H58 B Cl2 Ir N O3 P |
| SMILES | [Ir]12345([c]6([c]4([c]3([c]2([c]16C)C)C)C)C)(=C(OC)C=C(c1c5cccc1)c1ccc(cc1)N(=O)=O)[P](C)(C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl |
| Title of publication | Electronic effects of substituents on the stability of the iridanaphthalene compound [Ir[upper bond 1 start]Cp*{[double bond, length as m-dash]C(OMe)CH[double bond, length as m-dash]C(o-C[upper bond 1 end]6H4)(Ph)}(PMe3)]PF6. |
| Authors of publication | Talavera, M.; Bravo, J.; Castro, J.; García-Fontán, S; Hermida-Ramón, J M; Bolaño, S |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2014 |
| Journal volume | 43 |
| Journal issue | 46 |
| Pages of publication | 17366 - 17374 |
| a | 18.696 ± 0.002 Å |
| b | 11.6073 ± 0.0014 Å |
| c | 24.032 ± 0.003 Å |
| α | 90° |
| β | 112.526 ± 0.002° |
| γ | 90° |
| Cell volume | 4817.3 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| 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 | 0.0599 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.0669 |
| Weighted residual factors for all reflections included in the refinement | 0.0784 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180033 (current) | 2016-03-25 | cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/27. |
7032766.cif |
| 126403 | 2014-11-06 | cif/ Updating files of 7032766 Original log message: Adding full bibliography for 7032766.cif. |
7032766.cif |
| 124955 | 2014-10-07 | cif/ Adding structures of 7032766 via cif-deposit CGI script. |
7032766.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.