Information card for entry 7003230

Structure parameters

• Common name: Tetrabutylammonium Hexakis(2,2-dicyano-1,1- ethenedithiolato)hexakis-cuprate(i)
• Chemical name: Tetrabutylammonium Hexakis(2,2-dicyano-1,1-ethenedithiolato)hexakis-cuprate(I)
• Formula: C88 H144 Ag2 Cu6 N16 S12
• Calculated formula: C88 H144 Ag2 Cu6 N16 S12
• SMILES: C1(=C(C#N)[S]2[Cu]3[S]4C(=C([S]3[Ag]3[S]5C(=C(C#N)[S]6[Cu]7[S]8C(=C([S]7[Cu]7[S]3C(=C(C#N)[S]7[Cu]2[S]1[Ag]8[S]1C(=C(C#N)[S]([Cu]41)[Cu]56)C#N)C#N)C#N)C#N)C#N)C#N)C#N)C#N.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Two enantiomers of [Cu3(mnt)3]3− as ligands to Cu(i) or Ag(i) in building [Cu6M2(mnt)6]4− complexes (M = Cu or Ag) with the reversal of the reaction by X− (X = Cl, Br)
• Authors of publication: Maiti, Biplab K.; Pal, Kuntal; Sarkar, Sabyasachi
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 8
• Pages of publication: 1003 - 1008
• a: 25.554 ± 0.003 Å
• b: 26.741 ± 0.003 Å
• c: 16.534 ± 0.003 Å
• α: 90°
• β: 90.092 ± 0.004°
• γ: 90°
• Cell volume: 11298 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1091
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.193
• Weighted residual factors for all reflections included in the refinement: 0.2227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No