Information card for entry 4502284

Structure parameters

• Formula: C108 H84 N60 O12 Zn6
• Calculated formula: C108 H84 N60 O12 Zn6
• SMILES: c12nnnn1[Zn]([OH2])(n1c(c3c(c4nnnn4[Zn]([OH2])([OH2])n4nnnc4c4nc(c(c5ccccc5)nc4c4n(nnn4)[Zn]([OH2])([OH2])[OH2])c4ccccc4)nc(c4ccccc4)c(c4ccccc4)n3)nnn1)n1c(c3c(c4nnnn4[Zn]([OH2])(n4c(c5c(c6nnnn6[Zn]([OH2])([OH2])n6nnnc6c6nc(c(c7ccccc7)nc6c6n(nnn6)[Zn]([OH2])([OH2])[OH2])c6ccccc6)nc(c6ccccc6)c(c6ccccc6)n5)nnn4)n4c(c5c2nc(c(c2ccccc2)n5)c2ccccc2)nnn4)nc(c(c2ccccc2)n3)c2ccccc2)nnn1
• Title of publication: ZnIIand HgIIComplexes with 2,3-Substituted-5,6-di(1H-tetrazol-5-yl)pyrazine Ligands: Roles of Substituting Groups and Synthetic Conditions on the Formation of Complexes
• Authors of publication: Tao, Ying; Li, Jian-Rong; Chang, Ze; Bu, Xian-He
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 2
• Pages of publication: 564
• a: 14.228 ± 0.003 Å
• b: 14.449 ± 0.003 Å
• c: 16.065 ± 0.003 Å
• α: 83.85 ± 0.03°
• β: 87.63 ± 0.03°
• γ: 70.23 ± 0.03°
• Cell volume: 3090.1 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.108
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No