Information card for entry 7037886

Structure parameters

• Formula: C44 H52 Cl2 Cu2 Fe2 N2 O10 Se4
• Calculated formula: C44 H52 Cl2 Cu2 Fe2 N2 O10 Se4
• SMILES: [c]123[cH]4[cH]5[cH]6[cH]1[Fe]17892456[c]2([cH]1[cH]7[cH]8[cH]92)[Se]1CC[N]2(CC[Se]([c]45[cH]6[cH]7[cH]8[cH]4[Fe]49%10%115678[c]5([cH]4[cH]9[cH]%10[cH]%115)[Se]4CC[N]5(CC[Se]3[Cu]45[OH]C)Cc3ccccc3)[Cu]12[OH]C)Cc1ccccc1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Macrocyclic Se4N2[7,7]ferrocenophane and Se2N[10]ferrocenophane containing benzyl unit: synthesis, complexation, crystal structures, electrochemical and optical properties.
• Authors of publication: Qu, Jian; Song, Yinglin; Ji, Wei; Jing, Su; Zhu, Dunru; Huang, Wei; Zheng, Mengxi; Li, Yanle; Ma, Jing
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 8
• Pages of publication: 3417 - 3428
• a: 10.782 ± 0.0005 Å
• b: 19.2055 ± 0.0009 Å
• c: 15.1526 ± 0.0005 Å
• α: 90°
• β: 128.066 ± 0.002°
• γ: 90°
• Cell volume: 2470.32 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.0536
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No