Information card for entry 7037883

Structure parameters

• Formula: C46 H52 Br2 Cu2 Fe2 N4 Se4
• Calculated formula: C46 H52 Br2 Cu2 Fe2 N4 Se4
• SMILES: [c]123[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]2[cH]7[c]8([cH]93)[Se]2CC[N]3(CC[Se]([c]45[cH]6[cH]7[cH]8[cH]4[Fe]49%10%115678[cH]5[cH]4[cH]9[c]%10([cH]%115)[Se]4[Cu]5([N](CC[Se]15)(Cc1ccccc1)CC4)Br)[Cu]23Br)Cc1ccccc1.N#CC.N#CC
• 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: 11.011 ± 0.004 Å
• b: 20.894 ± 0.008 Å
• c: 11.044 ± 0.004 Å
• α: 90°
• β: 110.632 ± 0.006°
• γ: 90°
• Cell volume: 2377.9 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0896
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1566
• Weighted residual factors for all reflections included in the refinement: 0.1672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No