Information card for entry 7208743

Structure parameters

• Formula: C18 H22 Hg N4 O6 S2
• Calculated formula: C18 H22 Hg N4 O6 S2
• SMILES: [Hg]12(ON(=O)=O)(ON(=O)=O)[S]3Cc4cc(CSCC[N]1(CC3)Cc1[n]2cccc1)ccc4
• Title of publication: Macrocycles incorporating isomeric arms: synthesis and crystal structures of ligands and their mono-, di- and polynuclear supramolecular complexes
• Authors of publication: Park, Sunhong; Lee, Seul-Gi; Jung, Jong Hwa; Ikeda, Mari; Habata, Yoichi; Lee, Shim Sun
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 20
• Pages of publication: 6515
• a: 8.1769 ± 0.0013 Å
• b: 10.2311 ± 0.0016 Å
• c: 13.132 ± 0.002 Å
• α: 77.649 ± 0.007°
• β: 83.949 ± 0.008°
• γ: 78.854 ± 0.007°
• Cell volume: 1050.6 ± 0.3 ų
• Cell temperature: 172 ± 2 K
• Ambient diffraction temperature: 172 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 0.912
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No