Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4078361
Preview
Coordinates | 4078361.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C9 H29 B8 Ir O P2 |
---|---|
Calculated formula | C9 H29 B8 Ir O P2 |
SMILES | [Ir]123([P](C)(C)C)([P](C)(C)C)([BH]456[BH]789[BH]%10%11%12[BH]%1347[CH]%11([CH]26%13)[BH]24%12[BH]69%10[BH]158[BH]326[H]4)C#[O] |
Title of publication | Metallaborane Heteroatom Incorporation Reactions: Metallacarboranes, Metallathiaboranes, and an Iridaazaborane from Iridanonaborane Precursors |
Authors of publication | Bould, Jonathan; Rath, Nigam P.; Barton, Lawrence |
Journal of publication | Organometallics |
Year of publication | 1996 |
Journal volume | 15 |
Journal issue | 23 |
Pages of publication | 4916 |
a | 8.769 ± 0.003 Å |
b | 16.666 ± 0.005 Å |
c | 13.511 ± 0.004 Å |
α | 90° |
β | 97.12 ± 0.02° |
γ | 90° |
Cell volume | 1959.3 ± 1.1 Å3 |
Cell temperature | 295 ± 2 K |
Ambient diffraction temperature | 295 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0634 |
Residual factor for significantly intense reflections | 0.0378 |
Weighted residual factors for all reflections | 0.0867 |
Weighted residual factors for significantly intense reflections | 0.0766 |
Goodness-of-fit parameter for all reflections | 1.03 |
Goodness-of-fit parameter for significantly intense reflections | 1.073 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4078361.html
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.