Information card for entry 7704917

Structure parameters

• Formula: C6 H5 Cl Cu N O2 S
• Calculated formula: C6 H5 Cl1.002 Cu N O2 S
• Title of publication: Multifunctional coordination polymers based on copper(i) and mercaptonicotinic ligands: synthesis, and structural, optical and electrical characterization.
• Authors of publication: Hassanein, Khaled; Cappuccino, Chiara; Amo-Ochoa, Pilar; López-Molina, Jesús; Maini, Lucia; Bandini, Elisa; Ventura, Barbara
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 30
• Pages of publication: 10545 - 10553
• a: 15.8563 ± 0.0005 Å
• b: 15.8563 ± 0.0005 Å
• c: 6.565 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1429.45 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No