Information card for entry 2009066

Structure parameters

• Chemical name: 4,5-Bis[(ferrocenylmethyl)thio]-1,3-dithiole-2-thione
• Formula: C25 H22 Fe2 S5
• Calculated formula: C25 H22 Fe2 S5
• SMILES: [Fe]([cH]12)([cH]13)([cH]21)([cH]12)([cH]23)([cH]12)([cH]13)([cH]21)([cH]12)[c]23CSC1SC(=S)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-dithiole-2-thione
• Authors of publication: Low, John Nicolson; Chohan, Zahid H.; Howie, R. Alan; Wardell, James L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 10
• Pages of publication: IUC9900124
• a: 6.0365 ± 0.0002 Å
• b: 17.3779 ± 0.0005 Å
• c: 22.679 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2379.07 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.063
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No