Information card for entry 7211231

Structure parameters

• Formula: C36 H40 Br2 Cu2 O4 S4
• Calculated formula: C36 H40 Br2 Cu2 O4 S4
• Title of publication: Exocyclic coordination chemistry of an O2S2-macrocycle with copper(i), mercury(ii) and palladium(ii) ions
• Authors of publication: Kim, Seulgi; Lee, Eunji; Park, Ki-Min; Lee, Shim Sung
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 42
• Pages of publication: 8544
• a: 19.6238 ± 0.0008 Å
• b: 9.2933 ± 0.0004 Å
• c: 22.3113 ± 0.0009 Å
• α: 90°
• β: 114.138 ± 0.002°
• γ: 90°
• Cell volume: 3713.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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 all reflections: 0.0949
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 0.855
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No