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Information card for entry 4120092
Preview
| Coordinates | 4120092.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C76 H38 B F32 N Si |
|---|---|
| Calculated formula | C76 H38 B F32 N Si |
| SMILES | [Si]1([N+]#CC)(c2c(cccc2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)C2c3ccccc3C1c1c2cccc1.c1(c(c(c(c(c1F)F)F)F)F)[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.c1(c(c(c(c(c1F)F)F)F)F)F.c1(c(c(c(c(c1F)F)F)F)F)F |
| Title of publication | Dibenzosilanorbornadienyl Cations and Their Fragmentation into Silyliumylidenes |
| Authors of publication | Claudia Gerdes; Wolfgang Saak; Detlev Haase; Thomas Müller |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 10353 - 10361 |
| a | 10.2363 ± 0.0004 Å |
| b | 18.2469 ± 0.0009 Å |
| c | 19.157 ± 0.0009 Å |
| α | 90.417 ± 0.003° |
| β | 102.865 ± 0.003° |
| γ | 105.219 ± 0.003° |
| Cell volume | 3357.8 ± 0.3 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2057 |
| Residual factor for significantly intense reflections | 0.055 |
| Weighted residual factors for significantly intense reflections | 0.1 |
| Weighted residual factors for all reflections included in the refinement | 0.1465 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.937 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4120092.cif |
| 178977 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/00. |
4120092.cif |
| 105644 | 2014-03-12 | cif/ Adding structures of 4120092 via cif-deposit CGI script. |
4120092.cif |
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Users of the data should acknowledge the original authors of the
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