Information card for entry 4502611

Structure parameters

• Formula: C24 H22 Cl6 Hg3 N18 O2
• Calculated formula: C24 H22 Cl6 Hg3 N18 O2
• SMILES: c1cc[n]2n1c1[n]3[Hg]2(Cl)([n]2n(ccc2)c3nc(n1)n1cccn1)Cl.O.[Hg](Cl)Cl.c1c[n]2n(c1)c1[n]3c(n4ccc[n]4[Hg]23(Cl)Cl)nc(n1)n1cccn1.O
• Title of publication: Anion-Induced Assembly of Five-Coordinated Mercury(II) Complexes and Density Functional Theory Calculations to Study Bond Dissociation Energies of Long Hg−N Bonds
• Authors of publication: Zhou, Hong-Ping; Gan, Xiao-Ping; Li, Xian-Lei; Liu, Zhao-Di; Geng, Wen-Qian; Zhou, Fei-Xia; Ke, Wei-Zai; Wang, Peng; Kong, Lin; Hao, Fu-Ying; Wu, Jie-Ying; Tian, Yu-Peng
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 4
• Pages of publication: 1767
• a: 7.595 ± 0.005 Å
• b: 10.433 ± 0.005 Å
• c: 12.072 ± 0.005 Å
• α: 94.625 ± 0.005°
• β: 92.903 ± 0.005°
• γ: 100.386 ± 0.005°
• Cell volume: 935.8 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0325
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No