Information card for entry 7217328

Structure parameters

• Formula: C10 H10 Cl4 N6 Zn
• Calculated formula: C10 H10 Cl4 N6 Zn
• SMILES: c1n(cc[nH+]1)c1cc(n2c[nH+]cc2)ncn1.Cl[Zn](Cl)([Cl-])[Cl-]
• 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: 11.395 ± 0.004 Å
• b: 14.021 ± 0.006 Å
• c: 10.265 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1640 ± 1.1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 36
• Hermann-Mauguin space group symbol: C c m 21
• Hall space group symbol: C 2c -2c
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No