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Information card for entry 2019467
Preview
| Coordinates | 2019467.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | Tetrabutylammonium bromido(phthalocyaninato)manganese(II) |
|---|---|
| Formula | C48 H52 Br Mn N9 |
| Calculated formula | C48 H52 Br Mn N9 |
| SMILES | Br[Mn]123[n]4c5N=c6n1c(=Nc1[n]3c(=Nc3n2c(N=c4c2c5cccc2)c2c3cccc2)c2c1cccc2)c1ccccc61.[N+](CCCC)(CCCC)(CCCC)CCCC |
| Title of publication | The molecular structure of high-spin (<i>S</i> = <b>5</b> øver <b>2</b>) manganese(II) phthalocyanine in tetrabutylammonium bromido(phthalocyaninato)manganese(II) |
| Authors of publication | Konarev, Dmitri V.; Kuzmin, Alexey V.; Khasanov, Salavat S.; Lyubovskaya, Rimma N. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | 449 - 451 |
| a | 13.1149 ± 0.0003 Å |
| b | 13.9114 ± 0.0003 Å |
| c | 23.5614 ± 0.0007 Å |
| α | 90° |
| β | 96.207 ± 0.002° |
| γ | 90° |
| Cell volume | 4273.5 ± 0.19 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.079 |
| Residual factor for significantly intense reflections | 0.0487 |
| Weighted residual factors for significantly intense reflections | 0.0975 |
| Weighted residual factors for all reflections included in the refinement | 0.1095 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176760 (current) | 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. |
2019467.cif |
| 115937 | 2014-06-06 | cif/ Updating files of 2019467 Original log message: Adding full bibliography for 2019467.cif. |
2019467.cif |
| 109374 | 2014-04-11 | cif/ hkl/ Adding structures of 2019467 via cif-deposit CGI script. |
2019467.cif |
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