Information card for entry 7034011

Structure parameters

• Formula: C16 H13 Br Hg O S2
• Calculated formula: C16 H13 Br Hg O S2
• SMILES: [Hg]1(SC(=CC(=[O]1)c1ccc(Br)cc1)SC)c1ccccc1
• Title of publication: Influence of the ligand frameworks on the coordination environment and properties of new phenylmercury(ii) β-oxodithioester complexes.
• Authors of publication: Rajput, Gunjan; Yadav, Manoj Kumar; Drew, Michael G. B.; Singh, Nanhai
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 12
• Pages of publication: 5909 - 5916
• a: 14.07 ± 0.002 Å
• b: 5.2265 ± 0.0006 Å
• c: 23.417 ± 0.004 Å
• α: 90°
• β: 107.24 ± 0.02°
• γ: 90°
• Cell volume: 1644.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0846
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1681
• Weighted residual factors for all reflections included in the refinement: 0.1876
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No