Information card for entry 7004244

Structure parameters

• Formula: C11 H13 Hg N O S2
• Calculated formula: C11 H13 Hg N O S2
• SMILES: [Hg]1(SC(=[S]1)N1CCOCC1)c1ccccc1
• Title of publication: Syntheses, crystal and molecular structures, and properties of some new phenylmercury(ii) dithiolate complexes
• Authors of publication: Singh, Nanhai; Kumar, Abhinav; Molloy, Kieran C.; Mahon, Mary F.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 37
• Pages of publication: 4999 - 5007
• a: 9.43 ± 0.0001 Å
• b: 12.031 ± 0.0002 Å
• c: 21.6724 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2458.78 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No