Information card for entry 7057324

Structure parameters

• Formula: C40 H34 Fe Ni O2 P2 S2
• Calculated formula: C40 H34 Fe Ni O2 P2 S2
• Title of publication: 1,1′-Bis(diphenylphosphino)ferrocene-appended nickel(ii) dithiolates as sensitizers in dye-sensitized solar cells
• Authors of publication: Singh, Amita; Singh, Pooja; Kociok-Köhn, Gabriele; Trivedi, Manoj; Kumar, Abhinav; Chauhan, Ratna; Rane, Sunit B.; Terashima, Chiaki; Gosavi, Suresh W.; Fujishima, Akira
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 11
• Pages of publication: 9306
• a: 17.5732 ± 0.0007 Å
• b: 9.6424 ± 0.0003 Å
• c: 21.3195 ± 0.0007 Å
• α: 90°
• β: 96.023 ± 0.003°
• γ: 90°
• Cell volume: 3592.6 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 149.94 ± 0.13 K
• Number of distinct elements: 7
• 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: 0.0681
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.192
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No