Information card for entry 1545616

Structure parameters

• Formula: C42 H44 Fe2 N4 O2 S2
• Calculated formula: C42 H44 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[cH]%13[Fe]%14%15%16%17%18%19%11([cH]%13[cH]%14[cH]%12%15)[cH]%11[cH]%16[cH]%17[cH]%18[cH]%19%11)CCCC%10)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51.c1ccccc1.c1ccccc1
• 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: 7.615 ± 0.006 Å
• b: 9.703 ± 0.007 Å
• c: 52 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3842 ± 5 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: 0.0632
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No