Information card for entry 7015259

Structure parameters

• Formula: C14 H20 Hg2 I4 N4 O2 S2
• Calculated formula: C14 H20 Hg2 I4 N4 O2 S2
• SMILES: [Hg](I)(I)([S]=C1NC(=O)C=C(N1)CCC)[S]=C1NC(=O)C=C(N1)CCC.[Hg](I)I
• Title of publication: Oxidative properties of iodine-adducts of propylthiouracil and methimazole: direct synthesis of mercury(II) complexes from the reaction with liquid mercury.
• Authors of publication: Isaia, Francesco; Aragoni, M. Carla; Arca, Massimiliano; Caltagirone, Claudia; Castellano, Carlo; Demartin, Francesco; Garau, Alessandra; Lippolis, Vito; Pintus, Anna
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 17
• Pages of publication: 4505 - 4513
• a: 8.5338 ± 0.0006 Å
• b: 12.8631 ± 0.0009 Å
• c: 13.8786 ± 0.001 Å
• α: 67.41 ± 0.01°
• β: 88.16 ± 0.01°
• γ: 75.56 ± 0.01°
• Cell volume: 1358.7 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No