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Information card for entry 4122642
Preview
| Coordinates | 4122642.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H25 B F4 Mo O3 P2 |
|---|---|
| Calculated formula | C36 H25 B F4 Mo O3 P2 |
| SMILES | [Mo]1234([P]56P(C7c8c(C5c5c7cccc5)cccc8)C5c7c(C6c6c5cccc6)cccc7)(C#[O])(C#[O])(C#[O])[cH]5[cH]1[cH]2[cH]3[cH]45.[B](F)(F)(F)[F-] |
| Title of publication | A retro diels-alder route to diphosphorus chemistry: molecular precursor synthesis, kinetics of p2 transfer to 1,3-dienes, and detection of p2 by molecular beam mass spectrometry. |
| Authors of publication | Velian, Alexandra; Nava, Matthew; Temprado, Manuel; Zhou, Yan; Field, Robert W.; Cummins, Christopher C. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 39 |
| Pages of publication | 13586 - 13589 |
| a | 15.716 ± 0.003 Å |
| b | 19.409 ± 0.004 Å |
| c | 20.207 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6164 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0377 |
| Residual factor for significantly intense reflections | 0.0335 |
| Weighted residual factors for significantly intense reflections | 0.087 |
| Weighted residual factors for all reflections included in the refinement | 0.0902 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179028 (current) | 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 4/12/26. |
4122642.cif |
| 127013 | 2014-11-12 | cif/ Updating files of 4122640, 4122641, 4122642 Original log message: Adding full bibliography for 4122640--4122642.cif. |
4122642.cif |
| 124070 | 2014-09-20 | cif/ Adding structures of 4122642 via cif-deposit CGI script. |
4122642.cif |
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Users of the data should acknowledge the original authors of the
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