Information card for entry 7037887

Structure parameters

• Formula: C46 H52 Cu2 F12 Fe2 N4 P2 Se4
• Calculated formula: C46 H52 Cu2 F12 Fe2 N4 P2 Se4
• SMILES: [c]123[cH]4[cH]5[cH]6[Fe]789%10145([cH]1[cH]8[cH]9[cH]%10[c]71[Se]1CC[N]4(CC[Se]([c]57[cH]8[cH]9[cH]%10[cH]5[Fe]5%11%12%13789%10[c]7([cH]5[cH]%11[cH]%12[cH]%137)[Se]5CC[N]7(CC[Se]2[Cu]57[N]#CC)Cc2ccccc2)[Cu]14[N]#CC)Cc1ccccc1)[cH]36.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• 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: 10.72 ± 0.009 Å
• b: 10.78 ± 0.009 Å
• c: 13.182 ± 0.011 Å
• α: 105.674 ± 0.01°
• β: 109.534 ± 0.01°
• γ: 99.176 ± 0.011°
• Cell volume: 1328.9 ± 1.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No