Information card for entry 4501212

Structure parameters

• Common name: (2-ClPy)2CuCl2
• Formula: C10 H8 Cl4 Cu N2
• Calculated formula: C10 H8 Cl4 Cu N2
• SMILES: [Cu](Cl)(Cl)([n]1ccccc1Cl)[n]1ccccc1Cl
• Title of publication: Tuning Molecular Structures Using Weak Noncovalent Interactions: Theoretical Study and Structure oftrans-Bis(2-chloropyridine)dihalocopper(II) andtrans-Bis(3-chloropyridine)dibromocopper(II)
• Authors of publication: Awwadi, Firas; Willett, Roger D.; Twamley, Brendan
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 5316
• a: 8.4359 ± 0.0012 Å
• b: 8.4865 ± 0.0009 Å
• c: 10.5674 ± 0.0014 Å
• α: 76.876 ± 0.011°
• β: 70.044 ± 0.011°
• γ: 70.532 ± 0.01°
• Cell volume: 664.95 ± 0.16 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: 0.051
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No