Information card for entry 4502614

Structure parameters

• Formula: C33 H24 Br2 Cl3 Hg N5
• Calculated formula: C33 H24 Br2 Cl3 Hg N5
• SMILES: [Hg]12(Br)(Br)[n]3c(c4[n]2cccc4)cc(cc3c2[n]1cccc2)c1ccc(cc1)/C=C/c1ccc(cc1)n1ccnc1.ClC(Cl)Cl
• 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: 21.28 ± 0.005 Å
• b: 17.438 ± 0.005 Å
• c: 17.597 ± 0.005 Å
• α: 90 ± 0.005°
• β: 92.899 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 6522 ± 3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1193
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.178
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No