Information card for entry 4503891

Structure parameters

• Common name: [3ClPy]2[CuCl4]
• Formula: C10 H10 Cl6 Cu N2
• Calculated formula: C10 H10 Cl6 Cu N2
• SMILES: c1ccc(c[nH+]1)Cl.c1ccc(c[nH+]1)Cl.Cl[Cu](Cl)([Cl-])[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: 7.3132 ± 0.0011 Å
• b: 7.7748 ± 0.0016 Å
• c: 15.489 ± 0.003 Å
• α: 81.657 ± 0.014°
• β: 79.763 ± 0.012°
• γ: 69.285 ± 0.013°
• Cell volume: 807.4 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No