Information card for entry 4503894

Structure parameters

• Common name: [4-ClPy][CuCl4] polymorph 2
• Formula: C10 H10 Cl6 Cu N2
• Calculated formula: C10 H10 Cl6 Cu N2
• SMILES: c1c(Cl)cc[nH+]c1.[Cu](Cl)(Cl)([Cl-])[Cl-].c1cc(cc[nH+]1)Cl
• Title of publication: The Aryl Chlorine−Halide Ion Synthon and Its Role in the Control of the Crystal Structures of Tetrahalocuprate(II) Ions
• Authors of publication: Awwadi, Firas F.; Willett, Roger D.; Twamley, Brendan
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 4
• Pages of publication: 624
• a: 16.297 ± 0.004 Å
• b: 7.4692 ± 0.0015 Å
• c: 13.738 ± 0.003 Å
• α: 90°
• β: 98.78 ± 0.03°
• γ: 90°
• Cell volume: 1652.7 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No