Information card for entry 7010350

Structure parameters

• Common name: {(CuBr)4([12]aneS4)2}
• Chemical name: Bis(copper(I)bromide) 1,4,7,10-tetrathiacyclododecane
• Formula: C8 H16 Br2 Cu2 S4
• Calculated formula: C8 H16 Br2 Cu2 S4
• 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: 7.295 ± 0.007 Å
• b: 13.464 ± 0.003 Å
• c: 15.2 ± 0.003 Å
• α: 90°
• β: 98.68 ± 0.03°
• γ: 90°
• Cell volume: 1475.8 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0686
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No