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Information card for entry 4071627
Preview
| Coordinates | 4071627.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | [Sc([9]aneS3)(CH2SiMe3)2(THF)][BArF4] |
|---|---|
| Formula | C42 H42 B F20 O S3 Sc Si2 |
| Calculated formula | C42 H42 B F20 O S3 Sc Si2 |
| SMILES | [Sc]12([S]3CC[S]1CC[S]2CC3)(C[Si](C)(C)C)(C[Si](C)(C)C)[O]1CCCC1.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F |
| Title of publication | Synthesis, DFT Studies, and Reactions of Scandium and Yttrium Dialkyl Cations Containing Neutralfac-N3andfac-S3Donor Ligands |
| Authors of publication | Tredget, Cara S.; Clot, Eric; Mountford, Philip |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 14 |
| Pages of publication | 3458 |
| a | 10.7691 ± 0.0002 Å |
| b | 12.7989 ± 0.0003 Å |
| c | 17.9114 ± 0.0004 Å |
| α | 81.1573 ± 0.0008° |
| β | 86.3644 ± 0.0009° |
| γ | 86.733 ± 0.001° |
| Cell volume | 2431.73 ± 0.09 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 100 K |
| Sample thermal history | The material was crystallised at ambient temperature. A suitable crystal was cooled to 100K at a rate of 120 K hr-1 for single-crystal X-ray diffraction analysis. |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0779 |
| Residual factor for significantly intense reflections | 0.0514 |
| Weighted residual factors for all reflections | 0.0752 |
| Weighted residual factors for significantly intense reflections | 0.0637 |
| Weighted residual factors for all reflections included in the refinement | 0.0637 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0843 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4071627.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4071627.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4071627.cif |
| 43953 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4071626, 4071627 via cif-deposit CGI script. |
4071627.cif |
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