Information card for entry 4321681

Structure parameters

• Formula: C18 H14 Hg N4 S2
• Calculated formula: C18 H14 Hg N4 S2
• SMILES: [Hg]12([S]=C(c3n1ccc3)c1[nH]ccc1)[S]=C(c1n2ccc1)c1[nH]ccc1
• Title of publication: 2-Pyrrolylthiones as Monoanionic Bidentate N,S-Chelators: Synthesis and Molecular Structure of 2-Pyrrolylthionato Complexes of Nickel(II), Cobalt(III), and Mercury(II)
• Authors of publication: Christian Brückner; Stephen J. Rettig; David Dolphin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 6100 - 6106
• a: 8.443 ± 0.002 Å
• b: 14.278 ± 0.001 Å
• c: 7.4451 ± 0.0012 Å
• α: 90.561 ± 0.009°
• β: 97.64 ± 0.02°
• γ: 104.25 ± 0.009°
• Cell volume: 861.3 ± 0.3 ų
• Cell temperature: 294.2 K
• Ambient diffraction temperature: 294.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for all reflections included in the refinement: 0.0404
• Goodness-of-fit parameter for all reflections included in the refinement: 2.395
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No