Information card for entry 4343455

Structure parameters

• Formula: C18 H12 F6 Fe N4
• Calculated formula: C18 H12 F6 Fe N4
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)c1cc(C(F)(F)F)n[nH]1)[c]1([cH]5[cH]6[cH]7[cH]81)c1cc(C(F)(F)F)n[nH]1
• Title of publication: 1,1'-Bis(pyrazol-3-yl)ferrocene: A Clip Ligand That Forms Supramolecular Aggregates and Prismatic Hexanuclear Coinage Metal Complexes.
• Authors of publication: Veronelli, Mattia; Dechert, Sebastian; Demeshko, Serhiy; Meyer, Franc
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 14
• Pages of publication: 6917 - 6927
• a: 7.5711 ± 0.0004 Å
• b: 10.5855 ± 0.0006 Å
• c: 11.6715 ± 0.0007 Å
• α: 71.361 ± 0.004°
• β: 78.379 ± 0.005°
• γ: 74.926 ± 0.004°
• Cell volume: 848.65 ± 0.09 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No