Information card for entry 7017866

Structure parameters

• Formula: C22 H22 Fe2 S2
• Calculated formula: C22 H22 Fe2 S2
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]7[c]1([cH]6[cH]82)CSSC[c]12[Fe]3456789([cH]1[cH]5[cH]4[cH]23)[cH]1[cH]8[cH]6[cH]9[cH]71
• Title of publication: Enhanced light harvesting efficiencies of bis(ferrocenylmethyl)-based sulfur rich sensitizers used in dye sensitized TiO2 solar cells.
• Authors of publication: Singh, Santosh K.; Chauhan, Ratna; Singh, Bandana; Diwan, Kiran; Kociok-Köhn, Gabriele; Bahadur, Lal; Singh, Nanhai
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 4
• Pages of publication: 1373 - 1380
• a: 15.2562 ± 0.0005 Å
• b: 5.8414 ± 0.0002 Å
• c: 22.5724 ± 0.0006 Å
• α: 90°
• β: 98.08 ± 0.003°
• γ: 90°
• Cell volume: 1991.63 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0686
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 0.85
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No