Information card for entry 7217324

Structure parameters

• Formula: C10 H10 Cl4 Hg N6
• Calculated formula: C10 H10 Cl4 Hg N6
• Title of publication: Synthesis, X-ray characterization and DFT studies of bis-N-imidazolylpyrimidine salts: the prominent role of hydrogen bonding and anion‒π interactions
• Authors of publication: Orvay, Francisca; Bauzá, Antonio; Barceló-Oliver, Miquel; García-Raso, Angel; Fiol, Joan J.; Costa, Antoni; Molins, Elies; Mata, Ignasi; Frontera, Antonio
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 38
• Pages of publication: 9043
• a: 7.54 ± 0.0015 Å
• b: 26.67 ± 0.005 Å
• c: 8.2 ± 0.002 Å
• α: 90°
• β: 97.002 ± 0.018°
• γ: 90°
• Cell volume: 1636.7 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1012
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1529
• Weighted residual factors for all reflections included in the refinement: 0.1692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No