Information card for entry 4501213

Structure parameters

• Common name: (2-ClPy)2CuBr2
• Formula: C10 H8 Br2 Cl2 Cu N2
• Calculated formula: C10 H8 Br2 Cl2 Cu N2
• SMILES: [Cu](Br)(Br)([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: 8.4354 ± 0.0013 Å
• b: 8.8167 ± 0.0013 Å
• c: 11.402 ± 0.003 Å
• α: 70.088 ± 0.016°
• β: 74.565 ± 0.015°
• γ: 62.103 ± 0.012°
• Cell volume: 698.8 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0918
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No