Information card for entry 1551813

Structure parameters

• Formula: C28 H26 Cl Hg I2 O2 P S
• Calculated formula: C28 H26 Cl Hg I2 O2 P S
• SMILES: c1cc(ccc1C(=O)C([Hg]([O]=S(C)C)(I)I)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Cl
• Title of publication: Crystal Structure of Diiodo, (4′-Chlorobenzoylmethylenetriphenylphosphorane), (dimethylsulfoxide), Mercury(II) Complex, C28H26ClHgI2O2PS
• Authors of publication: SABOUNCHEI, Seyyed Javad; NEMATTALAB, Hassan; KHAVASI, Hamid Reza
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2009
• Journal volume: 25
• Pages of publication: 13
• a: 15.5243 ± 0.0007 Å
• b: 10.0196 ± 0.0005 Å
• c: 20.0731 ± 0.001 Å
• α: 90°
• β: 100.292 ± 0.004°
• γ: 90°
• Cell volume: 3072.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.0344
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No