Information card for entry 4502610

Structure parameters

• Formula: C12 H11 Br2 Hg N9 O
• Calculated formula: C12 H11 Br2 Hg N9 O
• SMILES: Br[Hg]1(Br)[n]2c(nc(nc2n2cccn2)n2cccn2)n2ccc[n]12.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: 7.871 ± 0.005 Å
• b: 10.701 ± 0.005 Å
• c: 11.355 ± 0.005 Å
• α: 74 ± 0.005°
• β: 88.998 ± 0.005°
• γ: 78.074 ± 0.005°
• Cell volume: 898.7 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0447
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No