Information card for entry 2312739

Structure parameters

• Chemical name: 3,3'-Bis(ferrocenylcarbonyl)-1,1'-(benzene-1,2-diyl)bis(thiourea) acetone monosolvate
• Formula: C33 H32 Fe2 N4 O3 S2
• Calculated formula: C33 H32 Fe2 N4 O3 S2
• 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: 12.6983 ± 0.0006 Å
• b: 21.8868 ± 0.0011 Å
• c: 22.6831 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6304.2 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes