Information card for entry 4110764

Structure parameters

• Formula: C10 H10 Br2 Cl4 Cu N2
• Calculated formula: C10 H10 Br2 Cl4 Cu N2
• SMILES: [Cu](Cl)(Cl)([Cl-])[Cl-].[nH+]1cc(Br)ccc1.[nH+]1cc(Br)ccc1
• Title of publication: Reversible Extrusion and Uptake of HCl Molecules by Crystalline Solids Involving Coordination Bond Cleavage and Formation
• Authors of publication: Guillermo Mínguez Espallargas; Lee Brammer; Jacco van de Streek; Kenneth Shankland; Alastair J. Florence; Harry Adams
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 9584 - 9585
• a: 7.5702 ± 0.0005 Å
• b: 7.8282 ± 0.0006 Å
• c: 15.562 ± 0.0011 Å
• α: 82.064 ± 0.004°
• β: 78.89 ± 0.004°
• γ: 67.093 ± 0.004°
• Cell volume: 831.54 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1067
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1657
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No