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Information card for entry 4072731
Preview
| Coordinates | 4072731.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | compound 4b |
|---|---|
| Formula | C20 H34 B Ir N6 O |
| Calculated formula | C20 H34 B Ir N6 O |
| SMILES | [IrH2]12([n]3n([BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)c(cc3C)C)=COCCCC |
| Title of publication | Activation of Aliphatic Ethers by TpMe2Ir Compounds: Multiple C−H Bond Activation and C−C Bond Formation |
| Authors of publication | Álvarez, Eleuterio; Paneque, Margarita; Petronilho, Ana G.; Poveda, Manuel L.; Santos, Laura L.; Carmona, Ernesto; Mereiter, Kurt |
| Journal of publication | Organometallics |
| Year of publication | 2007 |
| Journal volume | 26 |
| Journal issue | 5 |
| Pages of publication | 1231 |
| a | 7.8568 ± 0.0005 Å |
| b | 10.6536 ± 0.0006 Å |
| c | 14.7322 ± 0.0009 Å |
| α | 90.327 ± 0.001° |
| β | 96.757 ± 0.001° |
| γ | 108.336 ± 0.001° |
| Cell volume | 1161.2 ± 0.12 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0216 |
| Residual factor for significantly intense reflections | 0.0193 |
| Weighted residual factors for significantly intense reflections | 0.0463 |
| Weighted residual factors for all reflections included in the refinement | 0.0472 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178616 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/27. |
4072731.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4072731.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4072731.cif |
| 45971 | 2012-03-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4072731, 4072732, 4072733, 4072734 via cif-deposit CGI script. |
4072731.cif |
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Users of the data should acknowledge the original authors of the
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