Information card for entry 7716609

Structure parameters

• Formula: C14 H13 Cl N2 S
• Calculated formula: C14 H13 Cl N2 S
• Title of publication: Synthesis and characterisation of copper(I) complexes with relevance to intramolecular Ullmann <i>O</i>,<i>S</i>-arylation.
• Authors of publication: Jin, Xiaodong; Nguyen, Bao-Nguyen T; Davies, Robert P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 30
• Pages of publication: 12554 - 12559
• a: 23.3769 ± 0.0016 Å
• b: 7.492 ± 0.0004 Å
• c: 7.6506 ± 0.0005 Å
• α: 90°
• β: 91.574 ± 0.006°
• γ: 90°
• Cell volume: 1339.42 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No