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Information card for entry 4067643
Preview
| Coordinates | 4067643.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C80 H110 Al2 F8 N2 Si6 |
|---|---|
| Calculated formula | C80 H110 Al2 F8 N2 Si6 |
| SMILES | [N]([Al]12C(=Cc3c(C=C([Al]([N](C)(C)CC)(C(=Cc4c(C=C1[Si](C)(C)C)cccc4)[Si](C)(C)C)C(=Cc1c(C=C2[Si](C)(C)C)cccc1)[Si](C)(C)C)[Si](C)(C)C)cccc3)[Si](C)(C)C)(C)(C)CC.Fc1c(F)cccc1.Fc1c(F)cccc1.Fc1c(F)cccc1.Fc1ccccc1F |
| Title of publication | Hydroalumination and Hydrogallation of 1,2-Bis(trimethylsilylethynyl)benzene: Formation of Molecular Capsules and C−C Bond Activation |
| Authors of publication | Uhl, Werner; Hepp, Alexander; Westenberg, Hauke; Zemke, Sarina; Würthwein, Ernst-Ulrich; Hellmann, Johannes |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 6 |
| Pages of publication | 1406 |
| a | 29.474 ± 0.006 Å |
| b | 15.05 ± 0.003 Å |
| c | 19.347 ± 0.004 Å |
| α | 90° |
| β | 98.46 ± 0.03° |
| γ | 90° |
| Cell volume | 8489 ± 3 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1643 |
| Residual factor for significantly intense reflections | 0.0789 |
| Weighted residual factors for significantly intense reflections | 0.1855 |
| Weighted residual factors for all reflections included in the refinement | 0.2175 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.925 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178567 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/76. |
4067643.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
4067643.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4067643.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4067643.cif |
| 34256 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4067642, 4067643, 4067644 via cif-deposit CGI script. |
4067643.cif |
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