Information card for entry 7205890

Structure parameters

• Common name: from C:/gsas/MyWork/TTT4-EDITED.CIF
• Formula: C20 H18 Br2 Hg N6 O2 S2
• Calculated formula: C20 H18 Br2 Hg N6 O2 S2
• 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: 7.798 ± 0.005 Å
• b: 34.458 ± 0.024 Å
• c: 9.449 ± 0.007 Å
• α: 90°
• β: 94.53 ± 0.005°
• γ: 90°
• Cell volume: 2531 ± 3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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
• RFsqd: 0.08258
• Goodness-of-fit parameter for all reflections: 1.4
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5406 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No