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Information card for entry 4114527
Preview
| Coordinates | 4114527.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H32 B14 Br2 P2 Pd |
|---|---|
| Calculated formula | C16 H32 B14 Br2 P2 Pd |
| SMILES | [BH]1234[BH]567[BH]891[BH]1%102[CH]28[P]%10([CH]41[BH]135[BH]36([BH]792[H]3)[H]1)([Pd](Br)(Br)[P]12([BH]345[BH]678[BH]9%10%11[BH]%1236[CH]14[BH]1%11%12[BH]3%10([BH]79([CH]258)[H]3)[H]1)c1ccccc1)c1ccccc1 |
| Title of publication | Syntheses, Characterizations, and Coordination Chemistry of the 10-Vertex Phosphadicarbaboranes 6-R-arachno-6,8,9-PC2B7H11 and 6-R-arachno-6,5,7-PC2B7H11 |
| Authors of publication | Daewon Hong; Scott E. Rathmill; Patrick J. Carroll; Larry G. Sneddon |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 16058 - 16073 |
| a | 8.6297 ± 0.0009 Å |
| b | 8.549 ± 0.001 Å |
| c | 19.16 ± 0.002 Å |
| α | 90° |
| β | 92.1 ± 0.005° |
| γ | 90° |
| Cell volume | 1412.6 ± 0.3 Å3 |
| Cell temperature | 143 ± 1 K |
| Ambient diffraction temperature | 143 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0888 |
| Residual factor for significantly intense reflections | 0.0845 |
| Weighted residual factors for all reflections | 0.2309 |
| Weighted residual factors for significantly intense reflections | 0.2253 |
| Goodness-of-fit parameter for all reflections | 1.231 |
| Goodness-of-fit parameter for significantly intense reflections | 1.235 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198632 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_exptl_absorpt_correction_type' data item 'multi-scan' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 524 files were changed. |
4114527.cif |
| 178916 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/45. |
4114527.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
4114527.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114527.cif |
| 67855 | 2012-10-05 | cif/ Adding structures of 4114527 via cif-deposit CGI script. |
4114527.cif |
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