Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4069416
Preview
| Coordinates | 4069416.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | JMM1052 |
|---|---|
| Chemical name | JMM1052 |
| Formula | C70 H32 B2 F40 Ir2 O2 |
| Calculated formula | C70 H32 B2 F40 Ir2 O2 |
| SMILES | [B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(c1F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.[c]12([c]3(C)[IrH]451(C#[O])([c]2([c]4([c]35C)C)C)[IrH]1234(C#[O])[c]5([c]1([c]2([c]3([c]45C)C)C)C)C)C.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F |
| Title of publication | Dinuclear Iridium Complexes Containing Cp* and Carbonyl Ligands: Synthesis, Structure, and Reactivity |
| Authors of publication | Meredith, Joseph M.; Goldberg, Karen I.; Kaminsky, Werner; Heinekey, D. Michael |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 12 |
| Pages of publication | 3546 |
| a | 11.2595 ± 0.0002 Å |
| b | 12.5616 ± 0.0003 Å |
| c | 13.0354 ± 0.0002 Å |
| α | 84.3822 ± 0.001° |
| β | 65.2489 ± 0.0011° |
| γ | 87.8949 ± 0.0008° |
| Cell volume | 1666.26 ± 0.06 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0569 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.1129 |
| Weighted residual factors for all reflections included in the refinement | 0.1167 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178583 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/94. |
4069416.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4069416.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4069416.cif |
| 40289 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4069415, 4069416, 4069417 via cif-deposit CGI script. |
4069416.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.