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Information card for entry 1506103
Preview
| Coordinates | 1506103.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H18 B N O |
|---|---|
| Calculated formula | C18 H18 B N O |
| SMILES | O(c1cc[n](cc1)[B]12c3ccccc3C(C=C1)(C=C2)C)C |
| Title of publication | 1-Borabarrelene derivatives via Diels-Alder additions to borabenzenes. |
| Authors of publication | Wood, Thomas K.; Piers, Warren E.; Keay, Brian A.; Parvez, Masood |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 13 |
| Pages of publication | 2875 - 2878 |
| a | 7.802 ± 0.003 Å |
| b | 7.873 ± 0.003 Å |
| c | 12.734 ± 0.006 Å |
| α | 74.89 ± 0.03° |
| β | 75.2 ± 0.02° |
| γ | 75.97 ± 0.03° |
| Cell volume | 717 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0552 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.1103 |
| Weighted residual factors for all reflections included in the refinement | 0.1205 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| 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. |
1506103.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 {}' |
1506103.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506103.cif |
| 47994 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506103 via cif-deposit CGI script. |
1506103.cif |
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