Information card for entry 2006926

Structure parameters

• Formula: C12 H22 Cl2 Hg N2 S2
• Calculated formula: C12 H22 Cl2 Hg N2 S2
• SMILES: [Hg](Cl)(Cl)([S]=C1NCCCCC1)[S]=C1NCCCCC1
• Title of publication: First Hg^II^‒ω-Thiocaprolactam Complex
• Authors of publication: Nuñez Gaytán, María Elena; Bernès, Sylvain; Rodríguez de San Miguel Guerrero, Eduardo; Bernal U., Juan Pablo; De Gyves, Josefina
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 1
• Pages of publication: 49 - 51
• a: 7.126 ± 0.001 Å
• b: 8.795 ± 0.001 Å
• c: 15.082 ± 0.001 Å
• α: 73.41 ± 0.01°
• β: 85.82 ± 0.01°
• γ: 76.78 ± 0.01°
• Cell volume: 881.85 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.08
• Goodness-of-fit parameter for all reflections: 1.03
• Goodness-of-fit parameter for significantly intense reflections: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No