Information card for entry 7715516

Structure parameters

• Formula: C46 H38 Fe Ni O6 P2 S2
• Calculated formula: C46 H38 Fe Ni O6 P2 S2
• SMILES: [Fe]123456789[c]%10([cH]4[cH]3[cH]2[cH]1%10)[P]([Ni]([P]([c]19[cH]5[cH]6[cH]7[cH]81)(c1ccccc1)c1ccccc1)(SC1=C(OCC)C(=O)C1=O)SC1=C(OCC)C(=O)C1=O)(c1ccccc1)c1ccccc1
• Title of publication: 1,1'-Bis-(diphenylphosphino)ferrocene appended d⁸- and d¹⁰-configuration based thiosquarates: the molecular and electronic configurational insights into their sensitization and co-sensitization properties for dye sensitized solar cells.
• Authors of publication: Kushwaha, Aparna; Srivastava, Devyani; Prakash, Om; Kociok-Köhn, Gabriele; Gosavi, Suresh W.; Chauhan, Ratna; Muddassir, Mohd; Kumar, Abhinav
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 15
• Pages of publication: 6818 - 6829
• a: 9.1465 ± 0.0003 Å
• b: 43.3899 ± 0.0011 Å
• c: 11.3765 ± 0.0006 Å
• α: 90°
• β: 100.294 ± 0.004°
• γ: 90°
• Cell volume: 4442.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No