Information card for entry 4503893

Structure parameters

• Common name: [4ClPy]2[CuCL4] polymorph 1
• Formula: C10 H10 Cl6 Cu N2
• Calculated formula: C10 H10 Cl6 Cu N2
• SMILES: c1cc(cc[nH+]1)Cl.c1cc(cc[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: 7.6729 ± 0.0018 Å
• b: 27.637 ± 0.007 Å
• c: 8.7277 ± 0.0014 Å
• α: 90°
• β: 115.792 ± 0.014°
• γ: 90°
• Cell volume: 1666.4 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0875
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No