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Information card for entry 4124600
Preview
| Coordinates | 4124600.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C45 H36 B F10 O P |
|---|---|
| Calculated formula | C45 H36 B F10 O P |
| SMILES | [PH+](c1cccc2c1Oc1c(cccc1C2(C)C)[BH](c1c(F)c(F)c(F)c(c1F)F)c1c(F)c(F)c(F)c(c1F)F)(c1c(C)cc(C)cc1C)c1c(cc(C)cc1C)C |
| Title of publication | Facile Reversibility by Design: Tuning Small Molecule Capture and Activation by Single Component Frustrated Lewis Pairs. |
| Authors of publication | Mo, Zhenbo; Kolychev, Eugene L.; Rit, Arnab; Campos, Jesús; Niu, Haoyu; Aldridge, Simon |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 38 |
| Pages of publication | 12227 - 12230 |
| a | 18.0706 ± 0.0002 Å |
| b | 20.3168 ± 0.0003 Å |
| c | 21.2135 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7788.26 ± 0.18 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 6 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P c n b |
| Hall space group symbol | -P 2b 2ac |
| Residual factor for all reflections | 0.089 |
| Residual factor for significantly intense reflections | 0.0487 |
| Weighted residual factors for all reflections | 0.1556 |
| Weighted residual factors for significantly intense reflections | 0.1138 |
| Weighted residual factors for all reflections included in the refinement | 0.1556 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9853 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176429 (current) | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
4124600.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4124600.cif |
| 159597 | 2015-10-05 | cif/ Adding structures of 4124598, 4124599, 4124600, 4124601, 4124602, 4124603 via cif-deposit CGI script. |
4124600.cif |
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Users of the data should acknowledge the original authors of the
structural data.