Information card for entry 7004243

Structure parameters

• Formula: C15 H23 Hg N S2
• Calculated formula: C15 H23 Hg N S2
• SMILES: [Hg]1(SC(=[S]1)N(CCCC)CCCC)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: 9.4107 ± 0.0005 Å
• b: 12.8145 ± 0.0006 Å
• c: 14.1706 ± 0.0008 Å
• α: 90°
• β: 95.681 ± 0.002°
• γ: 90°
• Cell volume: 1700.49 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No