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Information card for entry 2020439
Preview
| Coordinates | 2020439.cif |
|---|---|
| Structure factors | 2020439.hkl |
| Original IUCr paper | HTML |
| Common name | Cl-BsubPc |
|---|---|
| Chemical name | Chlorido(subphthalocyaninato)boron |
| Formula | C24 H12 B Cl N6 |
| Calculated formula | C24 H12 B Cl N6 |
| SMILES | [B]12([n]3c4=Nc5c6c(c(N=c7c8ccccc8c(n27)=Nc3c2c4cccc2)n15)cccc6)Cl |
| Title of publication | Redetermination of the crystal structure of boron subphthalocyanine chloride (Cl-BsubPc) enabled by slow train sublimation |
| Authors of publication | Virdo, Jessica D.; Lough, Alan J.; Bender, Timothy P. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 4 |
| Pages of publication | 297 - 307 |
| a | 12.0187 ± 0.001 Å |
| b | 14.798 ± 0.0013 Å |
| c | 10.2632 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1825.3 ± 0.3 Å3 |
| Cell temperature | 147 ± 2 K |
| Ambient diffraction temperature | 147 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0706 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.0829 |
| Weighted residual factors for all reflections included in the refinement | 0.0935 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 182544 (current) | 2016-05-04 | cif/ Updating files of 2020436, 2020437, 2020438, 2020439, 2020440 Original log message: Adding full bibliography for 2020436--2020440.cif. |
2020439.cif 2020439.hkl |
| 181874 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/04 |
2020439.cif 2020439.hkl |
| 178111 | 2016-03-11 | cif/ hkl/ Adding structures of 2020436, 2020437, 2020438, 2020439, 2020440 via cif-deposit CGI script. |
2020439.cif 2020439.hkl |
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Users of the data should acknowledge the original authors of the
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