Information card for entry 4511658

Structure parameters

• Common name: (3-BrPyH)2CuCl4)
• Chemical name: 3-Bromopyridinium Tetrachlorocuprate(II)
• Formula: C10 H10 Br2 Cl4 Cu N2
• Calculated formula: C10 H10 Br2 Cl4 Cu N2
• SMILES: Brc1c[nH+]ccc1.[Cu](Cl)(Cl)([Cl-])[Cl-].Brc1ccc[nH+]c1
• Title of publication: The Aryl Bromine−Halide Ion Synthon and Its Role in the Control of the Crystal Structures of Tetrahalocuprate(II) Ions
• Authors of publication: Willett, Roger D.; Awwadi, Firas; Butcher, Robert; Haddad, Salim; Twamley, Brendan
• Journal of publication: Crystal Growth & Design
• Year of publication: 2003
• Journal volume: 3
• Journal issue: 3
• Pages of publication: 301
• a: 7.5639 ± 0.0009 Å
• b: 7.815 ± 0.0011 Å
• c: 15.5441 ± 0.0017 Å
• α: 82.11 ± 0.011°
• β: 78.869 ± 0.011°
• γ: 67.06 ± 0.008°
• Cell volume: 828.3 ± 0.19 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: 0.0567
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No