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Information card for entry 2013043
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| Coordinates | 2013043.cif |
|---|---|
| Structure factors | 2013043.hkl |
| Original IUCr paper | HTML |
| Common name | aquamagnesium phthalocyanine |
|---|---|
| Chemical name | Aqua(phthalocyaninato)magnesium |
| Formula | C32 H18 Mg N8 O |
| Calculated formula | C32 H18 Mg N8 O |
| SMILES | [Mg]123([OH2])N4C5=NC6=[N]3C(=Nc3[n]2c(N=C2[N]1=C(N=C4c1c5cccc1)c1ccccc21)c1ccccc31)c1ccccc61 |
| Title of publication | Aqua(phthalocyaninato)magnesium |
| Authors of publication | Janczak, Jan; Idemori, Ynara Marina |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2002 |
| Journal volume | 58 |
| Journal issue | 11 |
| Pages of publication | m549 - m550 |
| a | 12.955 ± 0.002 Å |
| b | 13.293 ± 0.003 Å |
| c | 16.202 ± 0.003 Å |
| α | 65.03 ± 0.02° |
| β | 81.91 ± 0.02° |
| γ | 83.73 ± 0.02° |
| Cell volume | 2500.3 ± 0.9 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0755 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.0903 |
| Weighted residual factors for all reflections included in the refinement | 0.0985 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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