Information card for entry 7712965

Structure parameters

• Formula: C12 H16 N2 S
• Calculated formula: C12 H16 N2 S
• SMILES: S=C(/C=C(\NCCc1ncccc1)C)C
• 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: 7.0013 ± 0.0005 Å
• b: 7.2355 ± 0.0005 Å
• c: 12.2312 ± 0.0009 Å
• α: 105.091 ± 0.006°
• β: 93.555 ± 0.006°
• γ: 92.253 ± 0.006°
• Cell volume: 596.1 ± 0.08 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No