Information card for entry 7247349

Structure parameters

• Formula: C64 H49 N3 Ni P2 S4
• Calculated formula: C64 H49 N3 Ni P2 S4
• 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: 11.2071 ± 0.0004 Å
• b: 12.4949 ± 0.0005 Å
• c: 20.7404 ± 0.0008 Å
• α: 84.392 ± 0.001°
• β: 80.941 ± 0.001°
• γ: 76.747 ± 0.001°
• Cell volume: 2785.96 ± 0.18 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No