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Information card for entry 4001010
Preview
| Coordinates | 4001010.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C54 H42 B2 O8 |
|---|---|
| Calculated formula | C54 H42 B2 O8 |
| SMILES | [B]12(Oc3cc(OC)c4cccc5C(OC)=CC(c3c45)=[O]1)Oc1cc(OC)c3cccc4C(OC)=CC(c1c34)=[O]2.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Methoxy-Substituted Phenalenyl-Based Neutral Radical Molecular Conductor |
| Authors of publication | Sarkar, Arindam; Pal, Sushanta K.; Itkis, Mikhail E.; Liao, Puhong; Tham, Fook S.; Donnadieu, Bruno; Haddon, Robert C. |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2009 |
| Journal volume | 21 |
| Journal issue | 11 |
| Pages of publication | 2226 |
| a | 14.9941 ± 0.0004 Å |
| b | 9.1881 ± 0.0003 Å |
| c | 15.3393 ± 0.0004 Å |
| α | 90° |
| β | 100.575 ± 0.0004° |
| γ | 90° |
| Cell volume | 2077.36 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0403 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.1005 |
| Weighted residual factors for all reflections included in the refinement | 0.1027 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178377 (current) | 2016-03-21 | cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00. |
4001010.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 {}' |
4001010.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4001010.cif |
| 38882 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4001010 via cif-deposit CGI script. |
4001010.cif |
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Users of the data should acknowledge the original authors of the
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