Information card for entry 7247342

Structure parameters

• Formula: C44 H35 Fe N Ni O P2 S2
• Calculated formula: C44 H35 Fe N Ni O P2 S2
• SMILES: [Ni]12([P]([c]34[Fe]56789%10%11([c]%12([cH]5[cH]6[cH]7[cH]8%12)[P]1(c1ccccc1)c1ccccc1)[cH]3[cH]9[cH]%10[cH]4%11)(c1ccccc1)c1ccccc1)SC(=C(C#N)c1ccc(cc1)OC)S2
• Title of publication: Impact of substituent's position on the DSSC performances of new 1,1′-bis-(diphenylphosphino)ferrocene appended nickel(ii) methoxy cyanodithiolates
• Authors of publication: Srivastava, Devyani; Kushwaha, Aparna; Kociok-Köhn, Gabriele; Gosavi, Suresh W.; Chauhan, Ratna; Ashokkumar, Muthupandian; Kumar, Abhinav; Muddassir, Mohd.
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 40
• Pages of publication: 5660 - 5672
• a: 14.3705 ± 0.0002 Å
• b: 17.2455 ± 0.0002 Å
• c: 16.2961 ± 0.0002 Å
• α: 90°
• β: 101.34 ± 0.0013°
• γ: 90°
• Cell volume: 3959.77 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 8
• 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: 0.0674
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1536
• Weighted residual factors for all reflections included in the refinement: 0.1593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No