Information card for entry 7021602

Structure parameters

• Formula: C7 H12 N2 O0 S
• Calculated formula: C7 H12 N2 S
• SMILES: S=C1N(C=CN1CC)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: 6.495 ± 0.002 Å
• b: 14.431 ± 0.005 Å
• c: 8.949 ± 0.003 Å
• α: 90°
• β: 93.467 ± 0.003°
• γ: 90°
• Cell volume: 837.2 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.358
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No