Information card for entry 4512721

Structure parameters

• Formula: C24 H4 F12 Hg3 S4
• Calculated formula: C24 H4 F12 Hg3 S4
• SMILES: [Hg]1c2c(F)c(F)c(F)c(F)c2[Hg]c2c(F)c(F)c(F)c(F)c2[Hg]c2c(F)c(F)c(F)c(F)c12.S1C(SC=C1)=C1SC=CS1
• Title of publication: Structural Diversity in the Complexes of Trimeric Perfluoro-o-phenylene Mercury with Tetrathia- and Tetramethyltetraselenafulvalene
• Authors of publication: Castañeda, Raúl; Yakovenko, Andrey A.; Draguta, Sergiu; Fonari, Marina S.; Antipin, Mikhail Yu.; Timofeeva, Tatiana V.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 1022
• a: 19.1438 ± 0.0017 Å
• b: 7.0883 ± 0.0007 Å
• c: 21.746 ± 0.002 Å
• α: 90°
• β: 115.736 ± 0.001°
• γ: 90°
• Cell volume: 2658.2 ± 0.4 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No