Information card for entry 1545618

Structure parameters

• Formula: C30 H32 Fe2 N4 O2 S2
• Calculated formula: C30 H32 Fe2 N4 O2 S2
• SMILES: O=C(NC(=S)N[C@H]1[C@H](NC(=S)NC(=O)[c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[cH]2[cH]7[cH]8[cH]9[cH]%102)CCCC1)[c]12[Fe]3456789([cH]1[cH]5[cH]4[cH]23)[cH]1[cH]6[cH]7[cH]8[cH]91
• 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: 9.7134 ± 0.0008 Å
• b: 14.5357 ± 0.0012 Å
• c: 20.8935 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2950 ± 0.4 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: 0.0487
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections included in the refinement: 0.0647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No