Information card for entry 4326080

Structure parameters

• Formula: C27 H30 Cl2 Hg N3 O10 S2
• Calculated formula: C27 H30 Cl2 Hg N3 O10 S2
• SMILES: [Hg]123[n]4c5cccc4COc4ccccc4C[S]3CC[NH]1CC[S]2Cc1ccccc1OC5.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC
• Title of publication: Extra Large Macrocycle: 40-Membered Macrocycle via 2:2 Cyclization and Its Dimercury(II) Complex
• Authors of publication: Daram Jung; Rie Chamura; Yoichi Habata; Shim Sung Lee
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 8392 - 8396
• a: 13.3089 ± 0.0012 Å
• b: 25.372 ± 0.002 Å
• c: 9.3722 ± 0.0009 Å
• α: 90°
• β: 102.543 ± 0.005°
• γ: 90°
• Cell volume: 3089.2 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0272
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.0646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No