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Information card for entry 2241271
Preview
| Coordinates | 2241271.cif |
|---|---|
| Structure factors | 2241271.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | [5-Butyl-10-(2,5-dimethoxyphenyl)-2,3,7,8,13,12,17,18-octaethylporphyrinato]nickel(II) |
|---|---|
| Formula | C48 H60 N4 Ni O2 |
| Calculated formula | C48 H60 N4 Ni O2 |
| Title of publication | Crystal structure of [5-<i>n</i>-butyl-10-(2,5-dimethoxyphenyl)-2,3,7,8,13,12,17,18-octaethylporphyrinato]nickel(II) |
| Authors of publication | Flanagan, Keith J.; Mothi, Ebrahim M.; Kötzner, Lisa; Senge, Mathias O. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 11 |
| Pages of publication | 1397 - 1400 |
| a | 11.9496 ± 0.0006 Å |
| b | 13.6692 ± 0.0006 Å |
| c | 14.3909 ± 0.0007 Å |
| α | 72.018 ± 0.002° |
| β | 69.051 ± 0.002° |
| γ | 89.558 ± 0.002° |
| Cell volume | 2074.03 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0909 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.0785 |
| Weighted residual factors for all reflections included in the refinement | 0.0881 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.923 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181913 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12. |
2241271.cif 2241271.hkl |
| 169994 | 2015-11-04 | cif/ hkl/ Adding structures of 2241271 via cif-deposit CGI script. |
2241271.cif 2241271.hkl |
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Users of the data should acknowledge the original authors of the
structural data.