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Information card for entry 4076546
Preview
| Coordinates | 4076546.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H13 B F15 N |
|---|---|
| Calculated formula | C27 H13 B F15 N |
| SMILES | [B]([NH](C(C)C)c1ccccc1)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F |
| Title of publication | Frustrated Lewis Pair Behavior of Intermolecular Amine/B(C6F5)3Pairs |
| Authors of publication | Voss, Tanja; Mahdi, Tayseer; Otten, Edwin; Fröhlich, Roland; Kehr, Gerald; Stephan, Douglas W.; Erker, Gerhard |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 6 |
| Pages of publication | 2367 |
| a | 11.6228 ± 0.0004 Å |
| b | 18.1284 ± 0.0007 Å |
| c | 23.6578 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4984.8 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0387 |
| Residual factor for significantly intense reflections | 0.0315 |
| Weighted residual factors for significantly intense reflections | 0.0716 |
| Weighted residual factors for all reflections included in the refinement | 0.0758 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4076546.cif |
| 178654 | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/65. |
4076546.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4076546.cif |
| 51998 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4076546, 4076547, 4076548, 4076549, 4076550, 4076551, 4076552, 4076553, 4076554, 4076555, 4076556, 4076557, 4076558, 4076559, 4076560 via cif-deposit CGI script. |
4076546.cif |
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Users of the data should acknowledge the original authors of the
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