Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4105208
Preview
| Coordinates | 4105208.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H58 Ca O2 Si6 |
|---|---|
| Calculated formula | C22 H58 Ca O2 Si6 |
| SMILES | C[SiH](C)C([SiH](C)C)([SiH](C)C)[Ca]([O]1CCCC1)([O]1CCCC1)C([SiH](C)C)([SiH](C)C)[SiH](C)C |
| Title of publication | Lewis Acid-Mediated β-Hydride Abstraction Reactions of Divalent M(C(SiHMe2)3)2THF2(M = Ca, Yb) |
| Authors of publication | KaKing Yan; Brianna M. Upton; Arkady Ellern; Aaron D. Sadow |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 15110 - 15111 |
| a | 23.185 ± 0.007 Å |
| b | 9.352 ± 0.003 Å |
| c | 18.826 ± 0.006 Å |
| α | 90° |
| β | 121.493 ± 0.018° |
| γ | 90° |
| Cell volume | 3481 ± 2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1185 |
| Residual factor for significantly intense reflections | 0.0804 |
| Weighted residual factors for significantly intense reflections | 0.1921 |
| Weighted residual factors for all reflections included in the refinement | 0.2165 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178798 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/52. |
4105208.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4105208.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4105208.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4105208.cif |
| 30402 | 2011-11-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4105208 via cif-deposit CGI script. |
4105208.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.