Information card for entry 7217325

Structure parameters

• Formula: C10 H12 Cl2 N6 O
• Calculated formula: C10 H12 Cl2 N6 O
• SMILES: [Cl-].[Cl-].n1(c[nH+]cc1)c1ncnc(n2c[nH+]cc2)c1.O
• 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: 7.303 ± 0.0018 Å
• b: 8.599 ± 0.002 Å
• c: 21.577 ± 0.009 Å
• α: 90°
• β: 94.32 ± 0.03°
• γ: 90°
• Cell volume: 1351.2 ± 0.7 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: 0.1098
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No