Information card for entry 1563844

Structure parameters

• Formula: C34 H36 Br2 Hg N6 O6 S2
• Calculated formula: C34 H36 Br2 Hg N6 O6 S2
• SMILES: [Hg](Br)([n]1ccc(cc1)NC(=O)Nc1ccccc1Oc1ccccc1Oc1c(cccc1)NC(=O)Nc1cc[n]cc1)(Br)[n]1ccc(cc1)NC(=O)Nc1ccccc1Oc1ccccc1Oc1c(cccc1)NC(=O)Nc1cc[n]([Hg](Br)Br)cc1.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O
• Title of publication: Synthesis and crystal structures of metallomacrocyclic and helical Hg(II) complexes with two bis(pyridylurea) ligands
• Authors of publication: Huang, Chao; Yang, Jin; Chen, Jin-Lian; Chen, Dong-Mei; Zhu, Bi-Xue
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2018
• Journal volume: 483
• Pages of publication: 252 - 257
• a: 13.736 ± 0.002 Å
• b: 12.6224 ± 0.0017 Å
• c: 11.9852 ± 0.0018 Å
• α: 90°
• β: 107.038 ± 0.005°
• γ: 90°
• Cell volume: 1986.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No