Information card for entry 7247343

Structure parameters

• Formula: C89 H74 Fe2 N2 Ni2 O3 P4 S4
• Calculated formula: C89 H74 Fe2 N2 Ni2 O3 P4 S4
• 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: 13.944 ± 0.0004 Å
• b: 14.063 ± 0.0004 Å
• c: 19.8997 ± 0.0006 Å
• α: 90°
• β: 104.471 ± 0.003°
• γ: 90°
• Cell volume: 3778.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 149.9 ± 0.5 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: 0.0743
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No