Information card for entry 4304541

Structure parameters

• Chemical name: [Hg6{1 2-S2-3 6-(t-BuCONH)2C6H2}6-3(THF)
• Formula: C108 H156 Hg6 N12 O15 S12
• Calculated formula: C108 H156 Hg6 N12 O15 S12
• Title of publication: Zinc, Cadmium, and Mercury 1,2-Benzenedithiolates with Intramolecular NH...S Hydrogen Bonds
• Authors of publication: Koji Baba; Taka-aki Okamura; Hitoshi Yamamoto; Tetsuo Yamamoto; Norikazu Ueyama
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 2837 - 2848
• a: 19.3024 ± 0.0003 Å
• b: 19.3024 ± 0.0003 Å
• c: 19.3024 ± 0.0003 Å
• α: 76.5928 ± 0.0003°
• β: 76.5928 ± 0.0003°
• γ: 76.5928 ± 0.0003°
• Cell volume: 6683.45 ± 0.18 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 6
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :R
• Hall space group symbol: -P 3* 2n
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No