Information card for entry 4346515

Structure parameters

• Formula: C66 H46 Fe2 N6 Ru
• Calculated formula: C66 H46 Fe2 N6 Ru
• SMILES: c12=C(c3n4c(C(=c5ccc6C(=c7n8c(=C(c(cc1)[n]2[Ru]48([n]56)(C#[N][c]12[cH]4[cH]5[cH]6[cH]1[Fe]189%102456[cH]2[cH]1[cH]8[cH]9[cH]%102)C#[N][c]12[cH]4[cH]5[cH]6[cH]1[Fe]189%102456[cH]2[cH]1[cH]8[cH]9[cH]%102)c1ccccc1)cc7)c1ccccc1)c1ccccc1)cc3)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: 10.829 ± 0.0005 Å
• b: 20.1674 ± 0.0009 Å
• c: 12.3027 ± 0.0008 Å
• α: 90°
• β: 112.48 ± 0.008°
• γ: 90°
• Cell volume: 2482.7 ± 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: 0.097
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections: 0.128
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No