Information card for entry 4341846

Structure parameters

• Formula: C60 H48 Cu P2 S4
• Calculated formula: C60 H48 Cu P2 S4
• SMILES: c12c(cccc1)S[Cu]1(S2)Sc2c(cccc2)S1.c1([P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccccc1.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: One Electron Reduced Square Planar Bis(benzene-1,2-dithiolato) Copper Dianionic Complex and Redox Switch by O2/HO(-)
• Authors of publication: Maiti, Biplab K.; Maia, Luisa B.; Pal, Kuntal; Pakhira, Bholanath; Avilés, Teresa; Moura, Isabel; Pauleta, Sofia R.; Nuñez, José L; Rizzi, Alberto C.; Brondino, Carlos D.; Sarkar, Sabyasachi; Moura, José J G
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Pages of publication: 141204141048005
• a: 11.136 ± 0.0002 Å
• b: 14.7811 ± 0.0003 Å
• c: 14.9453 ± 0.0003 Å
• α: 90°
• β: 95.013 ± 0.001°
• γ: 90°
• Cell volume: 2450.62 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0533
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No