Information card for entry 4501211

Structure parameters

• Common name: (3-ClPy)2CuBr2
• Formula: C10 H8 Br2 Cl2 Cu N2
• Calculated formula: C10 H8 Br2 Cl2 Cu N2
• SMILES: c1c(ccc[n]1[Cu](Br)([n]1cc(ccc1)Cl)Br)Cl
• 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: 3.9041 ± 0.0005 Å
• b: 13.8156 ± 0.0016 Å
• c: 12.1585 ± 0.0014 Å
• α: 90°
• β: 90.521 ± 0.002°
• γ: 90°
• Cell volume: 655.77 ± 0.14 ų
• Cell temperature: 86 ± 2 K
• Ambient diffraction temperature: 86 ± 2 K
• Number of distinct elements: 6
• 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: 0.0478
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No