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CIF Information Card
Information card for 2105091
2105090 << 2105091 >> 2105092Preview
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Coordinates |
2105091.cif |
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Original IUCr paper |
HTML |
Structure parameters
| Chemical name | tris(2,2'-bipyridyl) iron(II) dithiocyanate |
| Formula | - C32 H24 Fe N8 S2 - |
| Calculated formula | - C30 H24 Fe N6 - |
| Title of publication | Rationalizing the molecular origins of Ru- and Fe-based dyes for dye-sensitized solar cells |
| Authors of publication | Low, Kian Sing; Cole, Jacqueline M.; Zhou, Xiaolan; Yufa, Nataliya |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | 137 - 149 |
| a | 13.1837 ± 0.0009 Å |
| b | 13.1837 ± 0.0009 Å |
| c | 21.2735 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 3202.2 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Hermann-Mauguin symmetry space group | P 6/m c c |
| Hall symmetry space group | -P 6 2c |
| Residual factor for all reflections | 0.0541 |
| Residual factor for observed reflections | 0.0487 |
| Weighted residual factors for the observed reflections | 0.1118 |
| Weighted residual factors for all reflections included in the refinement | 0.1145 |
| Goodness-of-fit parameter for observed reflections | 1.134 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |