Information card for entry 2202703

Structure parameters

• Chemical name: (2RS,5SR)-2,5-Diferrocenyl-1,6-dibenzoyl-3,4-dithiahexane
• Formula: C38 H34 Fe2 O2 S2
• Calculated formula: C38 H34 Fe2 O2 S2
• SMILES: [Fe]([cH]12)([cH]13)([cH]21)([cH]12)([cH]23)([cH]12)([cH]13)([cH]21)([cH]12)[c]23C(SSC([c]12[Fe]([cH]13)([cH]21)([cH]12)([cH]23)([cH]12)([cH]13)([cH]21)([cH]12)[cH]23)CC(=O)c1ccccc1)CC(=O)c1ccccc1
• Title of publication: (2<i>RS</i>,5<i>SR</i>)-2,5-Diferrocenyl-1,6-dibenzoyl-3,4-dithiahexane
• Authors of publication: Song, Qing-Bao; Li, Yi-Zhi; Liang, Yong-Min; Ma, Yong-Xiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 10
• Pages of publication: m861 - m863
• a: 11.492 ± 0.002 Å
• b: 11.806 ± 0.002 Å
• c: 12.511 ± 0.003 Å
• α: 109.01 ± 0.03°
• β: 93.9 ± 0.03°
• γ: 99.56 ± 0.03°
• Cell volume: 1568.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0415
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes