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Information card for entry 4077684
Preview
| Coordinates | 4077684.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H15 Bi O4 S |
|---|---|
| Calculated formula | C19 H15 Bi O4 S |
| SMILES | [Bi]1(Oc2c(OC)cccc2)c2c(S(=O)(=O)c3c1cccc3)cccc2 |
| Title of publication | Structural Characteristics of Aryloxybismuthanes Stabilized by Hypervalent Bond Formation. Synthesis, Incorporation of 4-Methoxyphenol through Hydrogen Bonding, and Crystal Supramolecularity |
| Authors of publication | Murafuji, Toshihiro; Nagasue, Masahiro; Tashiro, Yoshihiro; Sugihara, Yoshikazu; Azuma, Nagao |
| Journal of publication | Organometallics |
| Year of publication | 2000 |
| Journal volume | 19 |
| Journal issue | 6 |
| Pages of publication | 1003 |
| a | 10.864 ± 0.002 Å |
| b | 11.46 ± 0.003 Å |
| c | 8.481 ± 0.002 Å |
| α | 109.37 ± 0.01° |
| β | 110.76 ± 0.01° |
| γ | 97.5 ± 0.01° |
| Cell volume | 893.9 ± 0.4 Å3 |
| Cell temperature | 298.2 K |
| Ambient diffraction temperature | 298.2 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 significantly intense reflections | 0.04 |
| Weighted residual factors for all reflections included in the refinement | 0.035 |
| RFsqd | 0.0524 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.6317 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4077684.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 {}' |
4077684.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4077684.cif |
| 54668 | 2012-04-28 | cif/ Adding structures of 4077684, 4077685, 4077686 via cif-deposit CGI script. |
4077684.cif |
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Users of the data should acknowledge the original authors of the
structural data.