Information card for entry 4312344

Structure parameters

• Formula: C42 H36 Cu Fe3 N8 O6
• Calculated formula: C42 H36 Cu Fe3 N8 O6
• SMILES: [Cu](ON(=O)=O)(ON(=O)=O)([n]1cncc(c1)[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[cH]7[cH]61)([n]1cncc(c1)[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)[n]1cncc(c1)[c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]9[cH]8[cH]7[cH]61
• Title of publication: Metal-Centered Ferrocene Clusters from 5-Ferrocenylpyrimidine and Ferrocenylpyrazine
• Authors of publication: Ryo Horikoshi; Chisato Nambu; Tomoyuki Mochida
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 6868 - 6875
• a: 13.455 ± 0.003 Å
• b: 13.841 ± 0.003 Å
• c: 13.35 ± 0.005 Å
• α: 96.31 ± 0.03°
• β: 106.65 ± 0.03°
• γ: 119.14 ± 0.02°
• Cell volume: 1985.9 ± 1.3 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No