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Information card for entry 7028368
Preview
| Coordinates | 7028368.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C33 H28 B Cl4 F15 N2 |
|---|---|
| Calculated formula | C33 H28 B Cl4 F15 N2 |
| SMILES | [B](F)(c1c(F)c(F)c(c2n(c(c([n+]2C(C)(C)C)C)C)C(C)(C)C)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.ClCCl.ClCCl |
| Title of publication | Computational and experimental investigations of CO2 and N2O fixation by sterically demanding N-heterocyclic carbenes (NHC) and NHC/borane FLP systems. |
| Authors of publication | Theuergarten, Eileen; Bannenberg, Thomas; Walter, Marc D.; Holschumacher, Dirk; Freytag, Matthias; Daniliuc, Constantin G.; Jones, Peter G.; Tamm, Matthias |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2014 |
| Journal volume | 43 |
| Journal issue | 4 |
| Pages of publication | 1651 - 1662 |
| a | 14.2431 ± 0.0002 Å |
| b | 10.0854 ± 0.0002 Å |
| c | 25.7808 ± 0.0004 Å |
| α | 90° |
| β | 96.352 ± 0.002° |
| γ | 90° |
| Cell volume | 3680.61 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0479 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.1044 |
| Weighted residual factors for all reflections included in the refinement | 0.1079 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301848 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
7028368.cif |
| 179989 | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/83. |
7028368.cif |
| 105295 | 2014-03-12 | cif/ Adding structures of 7028368, 7028369, 7028370, 7028371, 7028372, 7028373, 7028374, 7028375 via cif-deposit CGI script. |
7028368.cif |
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Users of the data should acknowledge the original authors of the
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