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Information card for entry 4064784
Preview
| Coordinates | 4064784.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H14 B2 F20 S2 |
|---|---|
| Calculated formula | C38 H14 B2 F20 S2 |
| SMILES | [S]1(C[B]([S](C[B]1(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1 |
| Title of publication | The Thioether–Methyleneborane (PhSCH2B(C6F5)2)2: Synthesis and Reactivity with Donors and Alkynes |
| Authors of publication | Tanur, Cheryl A.; Stephan, Douglas W. |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 13 |
| Pages of publication | 3652 |
| a | 8.1411 ± 0.0007 Å |
| b | 18.597 ± 0.002 Å |
| c | 23.881 ± 0.003 Å |
| α | 90° |
| β | 96.257 ± 0.004° |
| γ | 90° |
| Cell volume | 3594 ± 0.7 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1041 |
| Residual factor for significantly intense reflections | 0.0546 |
| Weighted residual factors for significantly intense reflections | 0.116 |
| Weighted residual factors for all reflections included in the refinement | 0.1373 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4064784.cif |
| 178541 | 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 4/06/47. |
4064784.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064784.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064784.cif |
| 33043 | 2012-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4064784 via cif-deposit CGI script. |
4064784.cif |
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Users of the data should acknowledge the original authors of the
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