Information card for entry 7205889

Structure parameters

• Formula: C20 H18 Cl2 Hg N6 O2 S2
• Calculated formula: C20 H18 Cl2 Hg N6 O2 S2
• SMILES: c1c[n](cc(n1)NC(=O)Cc1cscc1)[Hg]([n]1ccnc(c1)NC(=O)Cc1cscc1)(Cl)Cl
• Title of publication: C‒H⋯π synthon repetitivity in coordination compounds, established from single-crystal and powder diffraction
• Authors of publication: Khavasi, Hamid Reza; Salimi, Ali Reza; Eshtiagh-Hosseini, Hossein; Amini, Mostafa M.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 11
• Pages of publication: 3710
• a: 7.753 ± 0.0016 Å
• b: 33.697 ± 0.007 Å
• c: 9.3858 ± 0.0019 Å
• α: 90°
• β: 93.8 ± 0.03°
• γ: 90°
• Cell volume: 2446.7 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0727
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.1514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No