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Information card for entry 1556412
Preview
| Coordinates | 1556412.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (PB[{N(2,6-iPr-C6H3)}2(CH)2])2 |
|---|---|
| Formula | C52 H72 B2 N4 P2 |
| Calculated formula | C52 H72 B2 N4 P2 |
| SMILES | c1(c(cccc1C(C)C)C(C)C)N1B(N(C=C1)c1c(cccc1C(C)C)C(C)C)P=PB1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C |
| Title of publication | Base induced isomerisation of a phosphaethynolato-borane: mechanistic insights into boryl migration and decarbonylation to afford a triplet phosphinidene |
| Authors of publication | Wilson, Daniel W. N.; Franco, Mauricio P.; Myers, William K.; McGrady, John E.; Goicoechea, Jose M. |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 3 |
| Pages of publication | 862 - 869 |
| a | 13.0269 ± 0.0002 Å |
| b | 14.1779 ± 0.0001 Å |
| c | 14.8915 ± 0.0002 Å |
| α | 90° |
| β | 112.746 ± 0.001° |
| γ | 90° |
| Cell volume | 2536.47 ± 0.06 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 | 0.0433 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.0967 |
| Weighted residual factors for all reflections included in the refinement | 0.1016 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 257423 (current) | 2020-10-06 | cif/ Updating files of 1556409, 1556410, 1556411, 1556412, 1556413, 1556414, 1556415 Original log message: Adding full bibliography for 1556409--1556415.cif. |
1556412.cif |
| 247648 | 2020-02-04 | cif/ Updating files of 1556409, 1556410, 1556411, 1556412, 1556413, 1556414, 1556415 Original log message: Adding full bibliography for 1556409--1556415.cif. |
1556412.cif |
| 244871 | 2019-12-03 | cif/ Adding structures of 1556409, 1556410, 1556411, 1556412, 1556413, 1556414, 1556415 via cif-deposit CGI script. |
1556412.cif |
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