Information card for entry 4110760

Structure parameters

• Formula: C10 H10 Cl6 Cu N2
• Calculated formula: C10 H10 Cl6 Cu N2
• SMILES: [Cu](Cl)(Cl)([Cl-])[Cl-].[nH+]1cc(Cl)ccc1.[nH+]1cc(Cl)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: 7.3119 ± 0.0004 Å
• b: 7.7799 ± 0.0004 Å
• c: 15.497 ± 0.0008 Å
• α: 81.684 ± 0.003°
• β: 79.779 ± 0.003°
• γ: 69.368 ± 0.003°
• Cell volume: 808.69 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.226
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No