Information card for entry 7064276

Structure parameters

• Formula: C13 H16 Br Cu N3 O S
• Calculated formula: C13 H16 Br Cu N3 O S
• Title of publication: Thiocyanato-bridged new copper(ii) 1D polymeric chains: structures, electrical properties, catecholase activity and DFT studies
• Authors of publication: Roy, Indrani; Sarkar, Tapan; Brandao, Paula; Banerjee, Abhijit; Saha, Sandip; Bera, Manindranath
• Journal of publication: New Journal of Chemistry
• Year of publication: 2026
• Journal volume: 50
• Journal issue: 7
• Pages of publication: 3065 - 3077
• a: 6.0003 ± 0.0002 Å
• b: 21.1415 ± 0.0008 Å
• c: 12.3189 ± 0.0004 Å
• α: 90°
• β: 94.472 ± 0.002°
• γ: 90°
• Cell volume: 1557.96 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No