Information card for entry 7010353

Structure parameters

• Formula: C8 H16 Br Cu S4
• Calculated formula: C8 H16 Br Cu S4
• SMILES: Br[Cu]123[S]4CC[S]2CC[S]1CC[S]3CC4
• Title of publication: Discrete molecular and extended polymeric copper(I) halide complexes of tetradentate thioether macrocycles
• Authors of publication: Brooks, Neil R.; Blake, Alexander J.; Champness, Neil R.; Cooke, Paul A.; Hubberstey, Peter; Proserpio, Davide M.; Wilson, Claire; Schröder, Martin
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 4
• Pages of publication: 456
• a: 8.7331 ± 0.0012 Å
• b: 8.7331 ± 0.0012 Å
• c: 8.251 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 629.28 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 79
• Hermann-Mauguin space group symbol: I 4
• Hall space group symbol: I 4
• Residual factor for all reflections: 0.0243
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0664
• Goodness-of-fit parameter for all reflections included in the refinement: 0.685
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No