Information card for entry 7247347

Structure parameters

• Formula: C38 H26 Cu N2 P S4
• Calculated formula: C38 H26 Cu N2 P S4
• SMILES: [Cu]12(Sc3c(S2)c(ccc3)C#N)Sc2c(S1)cccc2C#N.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Cyano benzene functionalised Ni and Cu bisdithiolene complexes
• Authors of publication: Costa, António G.; Lopes, Gonçalo; Ribeiro, Susana; Santos, Isabel C.; Simão, Dulce; Pereira, Laura C. J.; Le Breton, Nolwenn; Choua, Sylvie; Baudron, Stéphane A.; Almeida, Manuel; Rabaça, Sandra
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 37
• Pages of publication: 5362 - 5371
• a: 7.7936 ± 0.0004 Å
• b: 15.7909 ± 0.0009 Å
• c: 14.0517 ± 0.0008 Å
• α: 90°
• β: 95.771 ± 0.002°
• γ: 90°
• Cell volume: 1720.55 ± 0.16 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1085
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No