Information card for entry 7061924

Structure parameters

• Formula: C17 H23 Fe N S2
• Calculated formula: C17 H23 Fe N S2
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[c]6([cH]7[cH]81)C(SC(=S)N(CC)CC)C
• Title of publication: One-pot synthesis of ferrocenyl dithiocarbamates and their application in the detection of Cu2+
• Authors of publication: Dong, Junyang; Hu, Jianfeng; Zhang, Hao
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 41
• Pages of publication: 19834 - 19840
• a: 8.8003 ± 0.001 Å
• b: 17.2762 ± 0.0019 Å
• c: 11.4665 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1743.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No