Information card for entry 4338130

Structure parameters

• Formula: C50 H50 Br12 Hg6 N2 O4 S6
• Calculated formula: C50 H50 Br12 Hg6 N2 O4 S6
• SMILES: C1c2cccc3COc4ccccc4C[S]4[Hg]5([n]23)([S](CC[S]5CC4)Cc2ccccc2O1)[Br][Hg]1(Br)[Br][Hg]([Br][Hg]234[n]5c6COc7c(C[S]2CC[S]3CC[S]4Cc2c(cccc2)OCc5ccc6)cccc7)(Br)[Br]1.[Br]1[Hg](Br)([Br][Hg]1(Br)Br)Br
• Title of publication: Cooperative Effect of Anion and Mole Ratio on the Coordination Modes of an NO2S3-Donor Macrocycle.
• Authors of publication: Lee, Hyeong-Hwan; Park, In-Hyeok; Lee, Shim Sung
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 9
• Pages of publication: 4763 - 4769
• a: 34.6711 ± 0.0007 Å
• b: 13.2665 ± 0.0003 Å
• c: 15.1019 ± 0.0003 Å
• α: 90°
• β: 96.868 ± 0.001°
• γ: 90°
• Cell volume: 6896.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0863
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.1966
• Weighted residual factors for all reflections included in the refinement: 0.2088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No