Information card for entry 7021604

Structure parameters

• Formula: C14 H24 Cl2 Hg N4 O0 S2
• Calculated formula: C14 H24 Cl2 Hg N4 S2
• SMILES: [Hg](Cl)(Cl)([S]=c1n(ccn1CC)CC)[S]=c1n(ccn1CC)CC
• Title of publication: Coordination and extraction of mercury(ii) with an ionic liquid-based thione extractant.
• Authors of publication: Lu, Wenjuan; Barber, Patrick S.; Kelley, Steven P.; Rogers, Robin D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 36
• Pages of publication: 12908 - 12916
• a: 12.9363 ± 0.0006 Å
• b: 11.8914 ± 0.0006 Å
• c: 13.1361 ± 0.0006 Å
• α: 90°
• β: 92.657 ± 0.002°
• γ: 90°
• Cell volume: 2018.56 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0342
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No