Information card for entry 7711782

Structure parameters

• Formula: C46 H54 Fe I N7 P2 Ru S2
• Calculated formula: C46 H54 Fe I N7 P2 Ru S2
• SMILES: [Ru]12345([P](c6ccccc6)(c6ccccc6)CC[P]1(c1ccccc1)c1ccccc1)(C#[N][Fe]167NC(=N[N]7=C(C=C([N]6=NC(SC)=[NH]1)C)C)SC)[c]1([c]3(C)[c]4([c]5(C)[c]21C)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: 11.218 ± 0.0003 Å
• b: 19.4971 ± 0.0004 Å
• c: 22.9165 ± 0.0005 Å
• α: 90°
• β: 99.516 ± 0.002°
• γ: 90°
• Cell volume: 4943.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0242
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0549
• Weighted residual factors for all reflections included in the refinement: 0.0554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No