Information card for entry 2105091

Structure parameters

• Chemical name: tris(2,2'-bipyridyl) iron(II) dithiocyanate
• Formula: C32 H24 Fe N8 S2
• Calculated formula: C30 H24 Fe N6
• SMILES: c1cccc2[n]1[Fe]13([n]4ccccc4c4cccc[n]14)([n]1ccccc1c1cccc[n]31)[n]1ccccc21
• 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 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 192
• Hermann-Mauguin space group symbol: P 6/m c c
• Hall space group symbol: -P 6 2c
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No