Information card for entry 4321301

Structure parameters

• Common name: [RuCp(PPh3)2-CN-FePc-CN]*2CHCl3
• Formula: C77 H53 Cl6 Fe N10 P2 Ru
• Calculated formula: C77 H53 Cl6 Fe N10 P2 Ru
• SMILES: [Fe]123([n]4c5=Nc6n3c(N=c3[n]2c(N=c2n1c(=Nc4c1c5cccc1)c1ccccc21)c1ccccc31)c1ccccc61)([N]#C[Ru]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)([P](c5ccccc5)(c5ccccc5)c5ccccc5)[cH]5[cH]4[cH]3[cH]2[cH]15)C#N.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: M(μ-CN)Fe(μ-CN)M' Chains with Phthalocyanine Iron Centers: Preparation, Structures, and Isomerization
• Authors of publication: Andreas Geiss; Heinrich Vahrenkamp
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 4029 - 4036
• a: 13.57 ± 0.004 Å
• b: 15.394 ± 0.004 Å
• c: 18.178 ± 0.006 Å
• α: 93.98 ± 0.02°
• β: 103.32 ± 0.03°
• γ: 108.34 ± 0.02°
• Cell volume: 3465.8 ± 1.9 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1872
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.1849
• Weighted residual factors for all reflections included in the refinement: 0.2404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No