Information card for entry 4102728

Structure parameters

• Formula: C30 H27 Fe2 P S
• Calculated formula: C30 H27 Fe2 P S
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[c]82/C=C\P(/C=C\[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)(c1ccccc1)=S
• 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: 7.519 ± 0.003 Å
• b: 23.234 ± 0.009 Å
• c: 28.731 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5019 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1073
• Residual factor for significantly intense reflections: 0.0943
• Weighted residual factors for significantly intense reflections: 0.2066
• Weighted residual factors for all reflections included in the refinement: 0.2146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No