Information card for entry 1512463

Structure parameters

• Chemical name: Chalcogenide Mercury Cluster
• Formula: C87 H75 Br2 Hg8 N3 S Te12
• Calculated formula: C87 H75 Br2 Hg8 N3 S Te12
• SMILES: c1cccc[n]1[Hg]12[Te](c3ccccc3)[Hg]34S56[Hg]78[Te](c9ccccc9)[Hg](Br)([Te]3c3ccccc3)[Te](c3ccccc3)[Hg]5([Te](c3ccccc3)[Hg]([Te]7c3ccccc3)([Te](c3ccccc3)[Hg]6([Te](c3ccccc3)[Hg]([n]3ccccc3)([Te]8c3ccccc3)[Te]4c3ccccc3)[Te]2c2ccccc2)Br)[Te]1c1ccccc1.n1ccccc1
• Title of publication: A facile preparation of two new isostructural metal-organochalcogen clusters from simple starting materials: Sonochemical synthesis, X-ray structures and spectroscopic remarks
• Authors of publication: Maisy I.P.R. Modestoa; Simone Finotoa; Gleison Antonio Casagrandea; Cristiano Raminellib; Ernesto Schulz Langc; Davi F. Backc; Samuel Leite Oliveirad; Marco Antonio U. Martines
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2012
• Journal volume: 392
• Pages of publication: 103 - 107
• a: 29.5202 ± 0.0002 Å
• b: 13.9504 ± 0.0001 Å
• c: 27.2233 ± 0.0002 Å
• α: 90°
• β: 112.128 ± 0.001°
• γ: 90°
• Cell volume: 10385.3 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0889
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No