Information card for entry 7114226

Structure parameters

• Formula: C20 H16 Fe N2
• Calculated formula: C20 H16 Fe N2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)c1ccncc1)[c]1([cH]5[cH]6[cH]7[cH]81)c1ccncc1
• Title of publication: Novel hetero-bimetallic metalla-macrocycles based on the bis-1-pyridyl ferrocene [Fe(η5-C5H4-1-C5H4N)2] ligand. Design, synthesis and structural characterization of the complexes [Fe(η5-C5H4-1-C5H4N)2](Agi)22+/(Cuii)24+/(Znii)24+
• Authors of publication: Braga, Dario; Polito, Marco; Bracaccini, Marco; D'Addario, Daniela; Tagliavini, Emilio; Proserpio, Davide M.; Grepioni, Fabrizia
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 10
• Pages of publication: 1080
• a: 7.746 ± 0.006 Å
• b: 10.462 ± 0.009 Å
• c: 19.738 ± 0.009 Å
• α: 90°
• β: 106.6 ± 0.06°
• γ: 90°
• Cell volume: 1533 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1507
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.1786
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No