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Information card for entry 4511664
Preview
| Coordinates | 4511664.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H20 B Li O7 |
|---|---|
| Calculated formula | C16 H20 B Li O7 |
| SMILES | [B]12([O](c3ccccc3O1)[Li]([O]1CCCC1)([OH2])[OH2])Oc1ccccc1O2 |
| Title of publication | Structural Features of Lithium Organoborates |
| Authors of publication | Downard, Andrew; Nieuwenhuyzen, Mark; Seddon, Kenneth R.; van den Berg, Jan-Albert; Schmidt, Michael A.; Vaughan, Julian F. S.; Welz-Biermann, Urs |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2002 |
| Journal volume | 2 |
| Journal issue | 2 |
| Pages of publication | 111 |
| a | 7.9406 ± 0.0019 Å |
| b | 9.919 ± 0.003 Å |
| c | 11.961 ± 0.003 Å |
| α | 79.233 ± 0.004° |
| β | 70.754 ± 0.007° |
| γ | 71.591 ± 0.005° |
| Cell volume | 840.3 ± 0.4 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0666 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for significantly intense reflections | 0.1381 |
| Weighted residual factors for all reflections included in the refinement | 0.1478 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179663 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/16. |
4511664.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 {}' |
4511664.cif |
| 120611 | 2014-07-20 | cif/ Adding structures of 4511663, 4511664, 4511665, 4511666 via cif-deposit CGI script. |
4511664.cif |
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Users of the data should acknowledge the original authors of the
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