Information card for entry 1564552

Structure parameters

• Formula: C14 H28 Hg N2 S4
• Calculated formula: C14 H28 Hg N2 S4
• SMILES: [Hg]12([S]=C(N(CCC)CCC)S1)[S]=C(N(CCC)CCC)S2
• Title of publication: Crystal structure, solid-state 13C and 15N NMR characterisation, chemisorption activity and thermal behaviour of new mercury(II) dipropyldithiocarbamate: Binuclear, pseudo-binuclear and heteronuclear complexes of [Hg2(PrDtc)4], [Hg(PrDtc)2]2 and [Au(PrDtc)2]2[Hg2Cl6]
• Authors of publication: Rodina, Tatyana A.; Loseva, Olga V.; Smolentsev, Anton I.; Antzutkin, Oleg N.; Ivanov, Alexander V.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 508
• Pages of publication: 119630
• a: 10.5935 ± 0.0005 Å
• b: 11.3692 ± 0.0005 Å
• c: 16.9616 ± 0.0008 Å
• α: 90°
• β: 94.076 ± 0.002°
• γ: 90°
• Cell volume: 2037.68 ± 0.16 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.0673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No