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Information card for entry 4074726
Preview
| Coordinates | 4074726.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H42 Si4 Zr |
|---|---|
| Calculated formula | C22 H42 Si4 Zr |
| SMILES | [ZrH]123456789([c]%10([Si](C9)(C)C)[cH]1[c]2([cH]3[cH]4%10)[Si](C)(C)C)[c]1([cH]5[c]6([Si](C)(C)C)[cH]7[cH]81)[Si](C)(C)C |
| Title of publication | Carbon‒Hydrogen Bond Activation with a Cyclometalated Zirconocene Hydride: Mechanistic Differences between Arene and Alkane Reductive Elimination |
| Authors of publication | Bernskoetter, Wesley H.; Pool, Jaime A.; Lobkovsky, Emil; Chirik, Paul J. |
| Journal of publication | Organometallics |
| Year of publication | 2006 |
| Journal volume | 25 |
| Journal issue | 5 |
| Pages of publication | 1092 - 1100 |
| a | 12.4467 ± 0.0016 Å |
| b | 13.9013 ± 0.0016 Å |
| c | 32.399 ± 0.004 Å |
| α | 90° |
| β | 91.951 ± 0.004° |
| γ | 90° |
| Cell volume | 5602.6 ± 1.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.073 |
| Residual factor for significantly intense reflections | 0.0599 |
| Weighted residual factors for significantly intense reflections | 0.1137 |
| Weighted residual factors for all reflections included in the refinement | 0.1178 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.203 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209831 (current) | 2018-08-17 | cif/4/ Updating bibliography in entries 4060856-4060859, 4074726-4074729. Marking entries 4060856-4060859 as duplicates of entries 4074726-4074729. |
4074726.cif |
| 178636 | 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 4/07/47. |
4074726.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4074726.cif |
| 48710 | 2012-03-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4074726 via cif-deposit CGI script. |
4074726.cif |
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Users of the data should acknowledge the original authors of the
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