Information card for entry 4109859

Structure parameters

• Common name: Compound 6
• Formula: C78 H74 D18 Hg2
• Calculated formula: C78 H74 D18 Hg2
• SMILES: c1([Hg][Hg]c2c(cccc2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)c(cccc1c1c(cccc1C(C)C)C(C)C)c1c(C(C)C)cccc1C(C)C.c1(c([2H])c(c(c(c1[2H])[2H])[2H])[2H])[2H].c1(c([2H])c(c(c(c1[2H])[2H])[2H])[2H])[2H].c1(c(c(c(c(c1[2H])[2H])[2H])[2H])[2H])[2H]
• Title of publication: Synthesis and Characterization of the Homologous M-M Bonded Series Ar'MMAr' (M = Zn, Cd, or Hg; Ar' = C6H3-2,6-(C6H3-2,6-Pri2)2) and Related Arylmetal Halides and Hydride Species
• Authors of publication: Zhongliang Zhu; Marcin Brynda; Robert J. Wright; Roland C. Fischer; W. Alexander Merrill; Eric Rivard; Robert Wolf; James C. Fettinger; Marilyn M. Olmstead; Philip P. Power
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 10847 - 10857
• a: 17.2416 ± 0.0009 Å
• b: 25.4186 ± 0.0013 Å
• c: 15.1465 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6638.1 ± 0.6 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 68
• Hermann-Mauguin space group symbol: C c c a :2
• Hall space group symbol: -C 2a 2ac
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0192
• Weighted residual factors for significantly intense reflections: 0.0404
• Weighted residual factors for all reflections included in the refinement: 0.0508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No