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Information card for entry 4066879
Preview
Coordinates | 4066879.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C31 H43 B F Ir N6 O8 |
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Calculated formula | C31 H43 B F Ir N6 O8 |
SMILES | [Ir]123(OC(c4ccc(F)cc4)=C(C3C(=O)OC)C(=O)OC)([OH2])[n]3n(c(cc3C)C)[BH](n3[n]1c(cc3C)C)n1[n]2c(cc1C)C.O=C(C)C.O |
Title of publication | Iridafurans by Coupling of Alkynes and Aldehydes on a TpMe2Ir System. Facile Demethoxycarbonylation of a β-CO2Me Substituent |
Authors of publication | Cristóbal, Crispín; García-Rubín, Silvia; Hernández, Yohar A.; López-Serrano, Joaquín; Paneque, Margarita; Posadas, Cristina M.; Poveda, Manuel L.; Rendón, Nuria; Álvarez, Eleuterio |
Journal of publication | Organometallics |
Year of publication | 2010 |
Journal volume | 29 |
Journal issue | 22 |
Pages of publication | 5744 |
a | 9.5212 ± 0.0003 Å |
b | 13.537 ± 0.0005 Å |
c | 13.774 ± 0.0005 Å |
α | 79.563 ± 0.001° |
β | 89.669 ± 0.001° |
γ | 76.566 ± 0.001° |
Cell volume | 1696.94 ± 0.1 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0428 |
Residual factor for significantly intense reflections | 0.0273 |
Weighted residual factors for significantly intense reflections | 0.0572 |
Weighted residual factors for all reflections included in the refinement | 0.0648 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
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/4066879.html
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Users of the data should acknowledge the original authors of the
structural data.