Information card for entry 1551666

Structure parameters

• Formula: C36 H24 Cl6 Cu3 N12 S4
• Calculated formula: C36 H24 Cl6 Cu3 N12 S4
• SMILES: [n]12[Cu]34([n]5c(nccc5c5cccc[n]45)SSc2nccc1c1cccc[n]31)Cl.Cl[Cu](Cl)([Cl-])[Cl-].c1cccc2c3ccnc4[n]3[Cu]3([n]12)([n]1c(nccc1c1[n]3cccc1)SS4)Cl
• Title of publication: Trigonal-bipyramidal Copper(II) Cation with a Seven-membered Chelate Ring Containing a Disulfide Bond and Distorted Tetrahedral Copper(II) Anion
• Authors of publication: LIM, Jongwan; PARK, Heejun; GO, Hangyu; LEE, Janghwan; RYU, Sanghoon; YOSHIOKA, Daisuke; MIKURIYA, Masahiro
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2014
• Journal volume: 30
• Journal issue: 0
• Pages of publication: 13
• a: 28.985 ± 0.005 Å
• b: 8.7403 ± 0.0014 Å
• c: 17.38 ± 0.003 Å
• α: 90°
• β: 103.642 ± 0.003°
• γ: 90°
• Cell volume: 4278.8 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0701
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No