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Information card for entry 7209608
Preview
| Coordinates | 7209608.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (3-Iodophenolato)(subphthalocyaninato)boron |
|---|---|
| Chemical name | (3-Iodophenolato)(subphthalocyaninato)boron |
| Formula | C30 H16 B I N6 O |
| Calculated formula | C30 H16 B I N6 O |
| SMILES | Ic1cc(O[B]23[n]4c5=Nc6n3c(N=c3n2c(=Nc4c2c5cccc2)c2ccccc32)c2ccccc62)ccc1 |
| Title of publication | Halogen bonds can direct the solid state arrangement of phenoxy‒boron subphthalocyanines |
| Authors of publication | Virdo, Jessica D.; Kawar, Yazan H.; Lough, Alan J.; Bender, Timothy P. |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 16 |
| Pages of publication | 3187 |
| a | 20.58 ± 0.0004 Å |
| b | 17.0942 ± 0.0004 Å |
| c | 16.7268 ± 0.0004 Å |
| α | 90° |
| β | 109.811 ± 0.001° |
| γ | 90° |
| Cell volume | 5536.2 ± 0.2 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0416 |
| Residual factor for significantly intense reflections | 0.0292 |
| Weighted residual factors for significantly intense reflections | 0.0663 |
| Weighted residual factors for all reflections included in the refinement | 0.0694 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180427 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/96. |
7209608.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 {}' |
7209608.cif |
| 86055 | 2013-05-09 | cif/ Adding structures of 7209606, 7209607, 7209608, 7209609, 7209610, 7209611, 7209612, 7209613, 7209614, 7209615, 7209616, 7209617 via cif-deposit CGI script. |
7209608.cif |
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Users of the data should acknowledge the original authors of the
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