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Information card for entry 1506871
Preview
| Coordinates | 1506871.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H28 B N |
|---|---|
| Calculated formula | C19 H28 B N |
| SMILES | [n]1([B]23C4(C5C[C@@H](C2)C[C@@H](C3)C5)CCCCC4)ccccc1.[n]1([B]23C4(C5C[C@H](C2)C[C@H](C3)C5)CCCCC4)ccccc1 |
| Title of publication | Synthesis and first molecular structure of a bis-2-spiro-1-boraadamantane derivative. |
| Authors of publication | Wagner, Carl E.; Shea, Kenneth J. |
| Journal of publication | Organic letters |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 3 |
| Pages of publication | 313 - 316 |
| a | 8.1092 ± 0.0003 Å |
| b | 15.8014 ± 0.0006 Å |
| c | 12.6836 ± 0.0005 Å |
| α | 90° |
| β | 108.122 ± 0.001° |
| γ | 90° |
| Cell volume | 1544.62 ± 0.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0633 |
| Residual factor for significantly intense reflections | 0.0401 |
| Weighted residual factors for significantly intense reflections | 0.0923 |
| Weighted residual factors for all reflections included in the refinement | 0.1079 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1506871.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
1506871.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506871.cif |
| 51509 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1506871 via cif-deposit CGI script. |
1506871.cif |
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