Information card for entry 4511495

Structure parameters

• Common name: [3-Br-pyridine]CuCl2
• Formula: C10 H8 Br2 Cl2 Cu N2
• Calculated formula: C10 H8 Br2 Cl2 Cu N2
• SMILES: c1c(Br)ccc[n]1[Cu]([n]1cc(ccc1)Br)(Cl)Cl
• Title of publication: The Electrostatic Nature of Aryl−Bromine−Halide Synthons: The Role of Aryl−Bromine−Halide Synthons in the Crystal Structures of thetrans-Bis(2-bromopyridine)dihalocopper(II) andtrans-Bis(3-bromopyridine)dihalocopper(II) Complexes
• Authors of publication: Awwadi, Firas F.; Willett, Roger D.; Haddad, Salim F.; Twamley, Brendan
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 1833
• a: 3.8178 ± 0.0008 Å
• b: 13.831 ± 0.003 Å
• c: 12.05 ± 0.002 Å
• α: 90°
• β: 91.53 ± 0.03°
• γ: 90°
• Cell volume: 636.1 ± 0.2 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80 ± 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: 0.0256
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0566
• Weighted residual factors for all reflections included in the refinement: 0.0576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No