Information card for entry 7212625

Structure parameters

• Formula: C44 H40 Cu F6 N8 P S4
• Calculated formula: C44 H40 Cu F6 N8 P S4
• SMILES: c1([nH]c(ccc1)c1nc(C)ccc1)=[S][Cu]([S]=c1[nH]c(ccc1)c1nc(ccc1)C)([S]=c1cccc(c2cccc(n2)C)[nH]1)[S]=c1[nH]c(ccc1)c1nc(ccc1)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Redox addressable ligands in copper(i) coordination chemistry: thione and oligosulfide-bridged 6-methyl-2,2′-bipyridines
• Authors of publication: Constable, Edwin C.; Housecroft, Catherine E.; Neuburger, Markus; Price, Jason R.; Zampese, Jennifer A.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 2928
• a: 13.7648 ± 0.0002 Å
• b: 13.7648 ± 0.0002 Å
• c: 23.6808 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4486.79 ± 0.15 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for all reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.0304
• Weighted residual factors for all reflections included in the refinement: 0.0304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0384
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No