Information card for entry 2237905

Structure parameters

• Chemical name: Tris(μ~4~-azepane-1-carbodithioato)bis(μ~3~-azepane-1-carbodithioato)-μ~9~-bromido-tetra-μ~2~-bromido-octacopper(I)copper(II)
• Formula: C35 H60 Br5 Cu9 N5 S10
• Calculated formula: C35 H60 Br5 Cu9 N5 S10
• SMILES: Br[Cu]1234[Br][Cu]562[Cu]278[Br][Cu]12([S]1[Cu]29[S]([Cu]%10%11[Br][Cu]%12%13%10[Cu]%10%14([Br][Cu]%10([S]9=C1N1CCCCCC1)[S]%11=C([S]%12%14)N1CCCCCC1)[S]8C(=[S]6%13)N1CCCCCC1)=C([S]32)N1CCCCCC1)[S]4=C([S]57)N1CCCCCC1
• Title of publication: Tris(μ~4~-azepane-1-carbodithioato)bis(μ~3~-azepane-1-carbodithioato)-μ~9~-bromido-tetra-μ~2~-bromido-octacopper(I)copper(II)
• Authors of publication: Okubo, Takashi; Anma, Haruho; Maekawa, Masahiko; Kuroda-Sowa, Takayoshi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: m275 - m276
• a: 12.5728 ± 0.0006 Å
• b: 19.5997 ± 0.0007 Å
• c: 22.9708 ± 0.0008 Å
• α: 90°
• β: 107.041 ± 0.0012°
• γ: 90°
• Cell volume: 5412 ± 0.4 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes