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Information card for entry 2018590
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| Coordinates | 2018590.cif |
|---|---|
| Structure factors | 2018590.hkl |
| Original IUCr paper | HTML |
| Common name | 3-nitrobenzenesulfonate boron subphthalocyanine |
|---|---|
| Chemical name | (3-nitrobenzenesulfonato)(subphthalocyaninato)boron |
| Formula | C30 H16 B N7 O5 S |
| Calculated formula | C30 H16 B N7 O5 S |
| SMILES | S(=O)(=O)(OB12n3c4N=c5[n]2c(N=c2n1c(=Nc3c1c4cccc1)c1ccccc21)c1ccccc51)c1cc(N(=O)=O)ccc1 |
| Title of publication | Sulfonate pseudohalides of boron subphthalocyanine |
| Authors of publication | Paton, Andrew S.; Lough, Alan J.; Bender, Timothy P. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | o459 - o464 |
| a | 13.8349 ± 0.0007 Å |
| b | 13.8988 ± 0.0008 Å |
| c | 14.3887 ± 0.0008 Å |
| α | 90° |
| β | 112.466 ± 0.004° |
| γ | 90° |
| Cell volume | 2556.8 ± 0.3 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0887 |
| Residual factor for significantly intense reflections | 0.0738 |
| Weighted residual factors for significantly intense reflections | 0.2022 |
| Weighted residual factors for all reflections included in the refinement | 0.2162 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180854 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/85. |
2018590.cif 2018590.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018590.cif 2018590.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018590.cif 2018590.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2018590.cif 2018590.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2018590.cif 2018590.hkl |
| 69619 | 2012-12-21 | cif/ Adding structures of 2018589, 2018590, 2018591 via cif-deposit CGI script. |
2018590.cif |
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Users of the data should acknowledge the original authors of the
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