Information card for entry 1545617

Structure parameters

• Formula: C30 H32 Fe2 N4 O2 S2
• Calculated formula: C30 H32 Fe2 N4 O2 S2
• SMILES: [Fe]12345678([c]9(C(=O)NC(=S)N[C@@H]%10[C@@H](NC(=S)NC(=O)[c]%11%12[Fe]%13%14%15%16%17%18%19([cH]%11[cH]%13[cH]%14[cH]%12%15)[cH]%11[cH]%19[cH]%18[cH]%17[cH]%16%11)CCCC%10)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Synthesis and structural characterization of electrochemically reversible bisferrocenes containing bis(acyl-thiourea)s: enantiomers and conformers
• Authors of publication: Duan, Xin-E; Li, Rui; Tong, Hong-Bo; Li, Ying-Qi; Bai, Sheng-Di; Guo, Yu-Jing; Liu, Dian-Sheng
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 9
• Pages of publication: 3333
• a: 9.707 ± 0.002 Å
• b: 14.545 ± 0.003 Å
• c: 20.921 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2953.8 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0537
• Weighted residual factors for all reflections included in the refinement: 0.0563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No