Information card for entry 1549440

Structure parameters

• Chemical name: 4,5-Diferrocenyl-1,2-dithiol-3-one
• Formula: C23 H18 Fe2 O S2
• Calculated formula: C23 H18 Fe2 O S2
• Title of publication: 4,5-Diferrocenyl-1,2-dithiol-3-one
• Authors of publication: Sánchez García, Jessica J.; Flores-Alamo, Marcos; Klimova, Elena I.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 5
• Pages of publication: x180685
• a: 9.8525 ± 0.0004 Å
• b: 10.6407 ± 0.0006 Å
• c: 19.272 ± 0.0009 Å
• α: 98.867 ± 0.004°
• β: 95.255 ± 0.004°
• γ: 105.512 ± 0.004°
• Cell volume: 1904.76 ± 0.17 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0761
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes