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Information card for entry 4072227
Preview
| Coordinates | 4072227.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H43 Si Ti |
|---|---|
| Calculated formula | C31 H43 Si Ti |
| SMILES | [Ti]123456789([c]%10([c]1([c]2([c]3([c]4%10C)C)C)C)CC(=C9[Si](C)(C)C)c1ccccc1)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C |
| Title of publication | Insertion of Internal Alkynes and Ethene into Permethylated Singly Tucked-in Titanocene |
| Authors of publication | Pinkas, J.; Císařová, I.; Gyepes, R.; Horáček, M.; Kubišta, J.; Čejka, J.; Gómez-Ruiz, S.; Hey-Hawkins, E.; Mach, K. |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 21 |
| Pages of publication | 5532 |
| a | 8.6571 ± 0.0002 Å |
| b | 11.5401 ± 0.0003 Å |
| c | 14.2383 ± 0.0003 Å |
| α | 99.8037 ± 0.001° |
| β | 90.9041 ± 0.0013° |
| γ | 103.774 ± 0.0012° |
| Cell volume | 1359.02 ± 0.06 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0436 |
| Residual factor for significantly intense reflections | 0.0353 |
| Weighted residual factors for significantly intense reflections | 0.0882 |
| Weighted residual factors for all reflections included in the refinement | 0.0931 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178611 (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 4/07/22. |
4072227.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4072227.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4072227.cif |
| 44301 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4072225, 4072226, 4072227, 4072228, 4072229, 4072230, 4072231, 4072232, 4072233, 4072234, 4072235, 4072236, 4072237, 4072238 via cif-deposit CGI script. |
4072227.cif |
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Users of the data should acknowledge the original authors of the
structural data.