Information card for entry 4346514

Structure parameters

• Formula: C68 H44 Fe2 N8 Ru
• Calculated formula: C68 H44 Fe2 N8 Ru
• SMILES: c12=C(c3[n]4[Ru]56(n2c(=C(c2ccccc2)c2[n]5c(=C(c5ccccc5)c5ccc(C(=c4cc3)c3ccccc3)n65)cc2)cc1)(C#[N][c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[c]12[N]#[C])C#[N][c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([N]#[C])[cH]1[cH]6[cH]7[cH]82)c1ccccc1
• Title of publication: Probing Electronic Communications in Heterotrinuclear Fe-Ru-Fe Molecular Wires Formed by Ruthenium(II) Tetraphenylporphyrin and Isocyanoferrocene or 1,1'-Diisocyanoferrocene Ligands.
• Authors of publication: Nemykin, Victor N.; Dudkin, Semyon V.; Fathi-Rasekh, Mahtab; Spaeth, Andrew D.; Rhoda, Hannah M.; Belosludov, Rodion V.; Barybin, Mikhail V.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 22
• Pages of publication: 10711 - 10724
• a: 13.5454 ± 0.0009 Å
• b: 24.4305 ± 0.0007 Å
• c: 10.4068 ± 0.0004 Å
• α: 90°
• β: 109.385 ± 0.008°
• γ: 90°
• Cell volume: 3248.6 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1084
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for all reflections: 0.1608
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1608
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9007
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No