Information card for entry 7711780

Structure parameters

• Formula: C42 H46 F6 Fe N7 P3 Ru S2
• Calculated formula: C42 H46 F6 Fe N7 P3 Ru S2
• SMILES: [Ru]12345([P](c6ccccc6)(CC[P]1(c1ccccc1)c1ccccc1)c1ccccc1)([cH]1[c]2([cH]3[cH]5[cH]41)C)C#[N][Fe]123[N](N=C(SC)N2)=C(C=C([N]1=NC(SC)=[NH]3)C)C.[P](F)(F)(F)(F)(F)[F-]
• 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: 15.1069 ± 0.0004 Å
• b: 15.3402 ± 0.0005 Å
• c: 21.6504 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5017.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.0673
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.163
• Weighted residual factors for all reflections included in the refinement: 0.1667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No