Information card for entry 7028700

Structure parameters

• Formula: C34 H32 Fe2 N2 Ni O2 S4
• Calculated formula: C34 H32 Fe2 N2 Ni O2 S4
• SMILES: [Ni]12([S]=C(N(C[c]34[cH]5[cH]6[cH]7[cH]3[Fe]389%104567[cH]4[cH]3[cH]8[cH]9[cH]%104)Cc3ccco3)S1)[S]=C(N(C[c]13[cH]4[cH]5[cH]6[cH]1[Fe]17893456[cH]3[cH]1[cH]7[cH]8[cH]93)Cc1ccco1)S2
• Title of publication: Photosensitizing activity of ferrocenyl bearing Ni(ii) and Cu(ii) dithiocarbamates in dye sensitized TiO2 solar cells.
• Authors of publication: Singh, Vikram; Chauhan, Ratna; Gupta, Ajit N.; Kumar, Vinod; Drew, Michael G. B.; Bahadur, Lal; Singh, Nanhai
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 12
• Pages of publication: 4752 - 4761
• a: 23.414 ± 0.0011 Å
• b: 23.414 ± 0.005 Å
• c: 5.832 ± 0.004 Å
• α: 90 ± 0.004°
• β: 90 ± 0.004°
• γ: 90 ± 0.004°
• Cell volume: 3197 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.1544
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.1675
• Weighted residual factors for all reflections included in the refinement: 0.2134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No