Information card for entry 4503890

Structure parameters

• Common name: [3ClPy]2[CuBr4] + H2O
• Formula: C10 H12 Br4 Cl2 Cu N2 O
• Calculated formula: C10 H12 Br4 Cl2 Cu N2 O
• SMILES: Br[Cu](Br)([Br-])[Br-].Clc1c[nH+]ccc1.Clc1c[nH+]ccc1.O
• Title of publication: The Aryl Chlorine−Halide Ion Synthon and Its Role in the Control of the Crystal Structures of Tetrahalocuprate(II) Ions
• Authors of publication: Awwadi, Firas F.; Willett, Roger D.; Twamley, Brendan
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 4
• Pages of publication: 624
• a: 6.9797 ± 0.0014 Å
• b: 9.534 ± 0.002 Å
• c: 14.017 ± 0.003 Å
• α: 99.49 ± 0.02°
• β: 90.77 ± 0.02°
• γ: 93.85 ± 0.02°
• Cell volume: 917.6 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.107
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No