Information card for entry 2312740

Structure parameters

• Chemical name: 3,3'-Bis(ferrocenylcarbonyl)-1,1'-(benzene-1,3-diyl)bis(thiourea)
• Formula: C30 H26 Fe2 N4 O2 S2
• Calculated formula: C30 H26 Fe2 N4 O2 S2
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C(=O)NC(=S)Nc1cccc(NC(=S)NC(=O)[c]23[Fe]49%10%11%12%13%14([cH]2[cH]4[cH]9[cH]3%10)[cH]2[cH]%11[cH]%12[cH]%13[cH]%142)c1)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Synthesis and diverse crystal packing in o-, m- and p-bis(carbonylthioureido)benzenes containing bisferrocenes.
• Authors of publication: Duan, Xin E.; Jiang, Ze Jin; Tong, Hong Bo; Bai, Sheng Di
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2025
• Journal volume: 81
• Journal issue: 2
• a: 8.424 ± 0.003 Å
• b: 31.266 ± 0.017 Å
• c: 10.566 ± 0.005 Å
• α: 90°
• β: 94.2 ± 0.04°
• γ: 90°
• Cell volume: 2775 ± 2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1149
• Residual factor for significantly intense reflections: 0.0981
• Weighted residual factors for significantly intense reflections: 0.1778
• Weighted residual factors for all reflections included in the refinement: 0.1832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.388
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes