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Information card for entry 4122824
Preview
| Coordinates | 4122824.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H28 P2 |
|---|---|
| Calculated formula | C28 H28 P2 |
| SMILES | P(c1ccc(cc1)C)(c1ccc(cc1)C)P(c1ccc(cc1)C)c1ccc(cc1)C |
| Title of publication | Selective dehydrocoupling of phosphines by lithium chloride carbenoids. |
| Authors of publication | Molitor, Sebastian; Becker, Julia; Gessner, Viktoria H. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 44 |
| Pages of publication | 15517 - 15520 |
| a | 10.008 ± 0.0007 Å |
| b | 9.9556 ± 0.0007 Å |
| c | 12.4143 ± 0.0009 Å |
| α | 90° |
| β | 112.631 ± 0.002° |
| γ | 90° |
| Cell volume | 1141.67 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0338 |
| Residual factor for significantly intense reflections | 0.0289 |
| Weighted residual factors for significantly intense reflections | 0.0716 |
| Weighted residual factors for all reflections included in the refinement | 0.0754 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179030 (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 4/12/28. |
4122824.cif |
| 134573 | 2015-04-01 | cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values. |
4122824.cif |
| 127051 | 2014-11-12 | cif/ Updating files of 4122822, 4122823, 4122824 Original log message: Adding full bibliography for 4122822--4122824.cif. |
4122824.cif |
| 125688 | 2014-10-22 | cif/ Adding structures of 4122824 via cif-deposit CGI script. |
4122824.cif |
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Users of the data should acknowledge the original authors of the
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