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Information card for entry 2020632
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| Coordinates | 2020632.cif |
|---|---|
| Structure factors | 2020632.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5,10,15,20-tetrakis(3-cyanophenyl)porphyrinatocopper(II) nitrobenzene trisolvate |
|---|---|
| Formula | C66 H39 Cu N11 O6 |
| Calculated formula | C66 H39 Cu N11 O6 |
| Title of publication | A synchrotron study of [5,10,15,20-tetrakis(3-cyanophenyl)porphyrinato-κ^4^<i>N</i>^5^,<i>N</i>^10^,<i>N</i>^15^,<i>N</i>^20^]copper(II) nitrobenzene trisolvate at 80K |
| Authors of publication | Seidel, Rüdiger W.; Goddard, Richard; Mayer-Gall, Thomas; Oppel, Iris M. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 11 |
| Pages of publication | 861 - 866 |
| a | 8.234 ± 0.004 Å |
| b | 11.872 ± 0.009 Å |
| c | 14.212 ± 0.007 Å |
| α | 104.37 ± 0.03° |
| β | 94.85 ± 0.1° |
| γ | 96.85 ± 0.08° |
| Cell volume | 1326.8 ± 1.4 Å3 |
| Cell temperature | 80 ± 2 K |
| Ambient diffraction temperature | 80 ± 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 all reflections | 0.0529 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.1273 |
| Weighted residual factors for all reflections included in the refinement | 0.1297 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.56305 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188939 (current) | 2016-12-06 | cif/ Updating files of 2020632 Original log message: Adding full bibliography for 2020632.cif. |
2020632.cif 2020632.hkl |
| 187208 | 2016-10-08 | cif/ hkl/ Adding structures of 2020632 via cif-deposit CGI script. |
2020632.cif 2020632.hkl |
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Users of the data should acknowledge the original authors of the
structural data.