Information card for entry 7713476

Structure parameters

• Formula: C3 H5 Br2 Cu N4 S
• Calculated formula: C3 H6 Br2 Cu N4 S
• Title of publication: From Cu(I) and Cu(I)-Cu(II) mixed-valence clusters to 2D Cu(II) and Cu(I) coordination polymers supported by a flexible bis-tetrazole organosulfur ligand.
• Authors of publication: Gomez, Olaya Paz; Carballo, Rosa; Lago, Ana Belen; Prieto, Inmaculada; Vazquez-Lopez, Ezequiel M.
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 14.182 ± 0.002 Å
• b: 6.9954 ± 0.001 Å
• c: 9.3508 ± 0.0014 Å
• α: 90°
• β: 111.712 ± 0.004°
• γ: 90°
• Cell volume: 861.9 ± 0.2 ų
• Cell temperature: 299.6 K
• Ambient diffraction temperature: 299.6 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0231
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.0635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No