Information card for entry 7056925

Structure parameters

• Formula: C10 H14 Cu N2 O7 S2
• Calculated formula: C10 H14 Cu N2 O7 S2
• Title of publication: A uniquely fabricated Cu(ii)-metallacycle as a reusable highly sensitive dual-channel and practically functional metalloreceptor for Fe3+ and Ca2+ ions: an inorganic site of cation detection
• Authors of publication: Thakur, Neha; Pandey, Mrituanjay D.; Pandey, Rampal
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 5
• Pages of publication: 3582
• a: 7.2021 ± 0.0013 Å
• b: 9.469 ± 0.003 Å
• c: 11.699 ± 0.003 Å
• α: 66.533 ± 0.013°
• β: 80.57 ± 0.03°
• γ: 81.58 ± 0.03°
• Cell volume: 719 ± 0.3 ų
• Cell temperature: 277 ± 2 K
• Ambient diffraction temperature: 277 ± 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: 0.0716
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1744
• Weighted residual factors for all reflections included in the refinement: 0.2029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No