Information card for entry 4312345

Structure parameters

• Formula: C28 H24 Cu Fe2 N6 O6
• Calculated formula: C28 H24 Cu Fe2 N6 O6
• SMILES: [Cu]12([n]3cc([c]45[cH]6[Fe]789%10%11%124([cH]5[cH]7[cH]68)[cH]4[cH]9[cH]%10[cH]%11[cH]%124)ncc3)(ON(=[O]1)=O)([n]1cc([c]34[cH]5[Fe]6789%10%113([cH]4[cH]6[cH]57)[cH]3[cH]8[cH]9[cH]%10[cH]%113)ncc1)ON(=[O]2)=O
• 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: 10.243 ± 0.004 Å
• b: 7.82 ± 0.003 Å
• c: 17.913 ± 0.003 Å
• α: 90°
• β: 105.02 ± 0.02°
• γ: 90°
• Cell volume: 1385.8 ± 0.8 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No