Information card for entry 2010670

Structure parameters

• Chemical name: 4,5-bis(ferrocenylmethylthio)-1,3-dithiole-2-one
• Formula: C25 H22 Fe2 O S4
• Calculated formula: C25 H22 Fe2 O S4
• SMILES: [Fe]([cH]12)([cH]13)([cH]21)([cH]12)([cH]23)([cH]12)([cH]13)([cH]21)([cH]12)[c]23CSC1SC(=O)SC=1SC[c]12[Fe]([cH]13)([cH]21)([cH]12)([cH]23)([cH]12)([cH]13)([cH]21)([cH]12)[cH]23
• Title of publication: 4,5-Bis(ferrocenylmethylthio)-1,3-dithiol-2-one
• Authors of publication: Chohan, Zahid, H.; Howie, R. Alan; Wardell, James L.; Low, John Nicolson
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 2
• Pages of publication: e46 - e46
• a: 11.953 ± 0.002 Å
• b: 18.433 ± 0.004 Å
• c: 11.954 ± 0.002 Å
• α: 90°
• β: 114.86 ± 0.03°
• γ: 90°
• Cell volume: 2389.8 ± 1 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.155
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes