Information card for entry 7015258

Structure parameters

• Formula: C15 H20 Hg I2 N4 O3 S2
• Calculated formula: C15 H20 Hg I2 N4 O3 S2
• SMILES: [Hg](I)(I)([S]=C1NC(=O)C=C(N1)CCC)[S]=C1NC(=O)C=C(N1)CCC.CO
• 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: 8.5811 ± 0.0015 Å
• b: 11.1302 ± 0.0019 Å
• c: 13.3986 ± 0.0023 Å
• α: 72.85 ± 0.01°
• β: 81.9 ± 0.01°
• γ: 79.7 ± 0.01°
• Cell volume: 1197.8 ± 0.4 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: 0.1321
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1567
• Weighted residual factors for all reflections included in the refinement: 0.1836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No