Information card for entry 7711781

Structure parameters

• Formula: C48 H58 Fe I N7 P2 Ru S2
• Calculated formula: C48 H58 Fe I N7 P2 Ru S2
• SMILES: [Ru]12345([P](c6ccccc6)(c6ccccc6)CC[P]1(c1ccccc1)c1ccccc1)(C#[N][Fe]167[N](=NC(SCC)=[NH]6)C(=CC(=[N]1N=C(SCC)N7)C)C)[c]1([c]5([c]3([c]4([c]21C)C)C)C)C.[I-]
• Title of publication: Influence of the electronic effect of an ancillary ligand on MMCT and LMCT in localized cyanide-bridged complexes containing non-innocent ligands.
• Authors of publication: He, Yong; Huang, Ying-Ying; Fu, Jin-Hui; Liu, Yang; Wu, Xin-Tao; Sheng, Tian-Lu
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2022
• a: 15.5201 ± 0.0005 Å
• b: 15.2285 ± 0.0004 Å
• c: 22.4356 ± 0.0008 Å
• α: 90°
• β: 106.738 ± 0.004°
• γ: 90°
• Cell volume: 5077.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.0479
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No