Information card for entry 7712960

Structure parameters

• Formula: C11 H13 Cu N2 S
• Calculated formula: C11 H13 Cu N2 S
• SMILES: [Cu]12[N](=C(C=C(S1)C)C)Cc1[n]2cccc1
• Title of publication: Denticity Governs on the Formation of β-Thioketiminato Tri-Copper(I) and Mono-Copper(I) Complexes
• Authors of publication: Penki, Venkata Sai Sashankh; Chang, Yu-Lun; Chen, Hsing-Yin; Chu, Yu-Ting; Kuo, Yu-Ting; Dorairaj, Dorothy Priyanka Priyanka; Sudewi, Sri; Ding, Shangwu; Hsu, Sodio C. N.
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 7.598 ± 0.0003 Å
• b: 7.7676 ± 0.0003 Å
• c: 10.3763 ± 0.0004 Å
• α: 102.817 ± 0.003°
• β: 98.971 ± 0.003°
• γ: 107.163 ± 0.004°
• Cell volume: 554.2 ± 0.04 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No