Information card for entry 1564474

Structure parameters

• Formula: C28 H20 Hg2 N12 O2 S4
• Calculated formula: C28 H20 Hg2 N12 O2 S4
• SMILES: c1[n]([Hg]2(SC#N)SC#[N][Hg]([n]3cc(C(=O)N/N=C/c4cccnc4)ccc3)(SC#N)SC#[N]2)cccc1C(=O)N/N=C/c1cnccc1
• Title of publication: Non-covalent interactions induced supramolecular architecture of Hg(NCS)2 with 3-pyridinecarbaldehyde nicotinoylhydrazone
• Authors of publication: Velásquez, Juan D.; Mahmoudi, Ghodrat; Zangrando, Ennio; Miroslaw, Barbara; Safin, Damir A.; Echeverría, Jorge
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 509
• Pages of publication: 119700
• a: 18.8645 ± 0.0004 Å
• b: 8.6136 ± 0.0002 Å
• c: 10.2188 ± 0.0002 Å
• α: 90°
• β: 90.971 ± 0.002°
• γ: 90°
• Cell volume: 1660.23 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0296
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.0547
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No