Information card for entry 4102727

Structure parameters

• Formula: C24 H22 Fe2 S
• Calculated formula: C24 H22 Fe2 S
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[c]8([cH]7[cH]6[cH]51)/C=C/S/C=C/[c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]6[cH]7[cH]8[cH]91
• Title of publication: Diferrocenyl Molecular Wires. The Role of Heteroatom Linkers
• Authors of publication: Yu Li; Mira Josowicz; Laren M. Tolbert
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 10374 - 10382
• a: 26.376 ± 0.003 Å
• b: 7.7075 ± 0.0008 Å
• c: 19.705 ± 0.002 Å
• α: 90°
• β: 99.155 ± 0.002°
• γ: 90°
• Cell volume: 3954.9 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No