Information card for entry 7037881

Structure parameters

• Formula: C42 H46 Fe2 N2 Se4
• Calculated formula: C42 H46 Fe2 N2 Se4
• SMILES: [c]123[cH]4[cH]5[cH]6[cH]3[Fe]37891456[c]1([cH]8[cH]9[cH]3[cH]71)[Se]CCN(CC[Se][c]13[cH]4[cH]5[cH]6[cH]1[Fe]17893456[c]3([cH]1[cH]7[cH]8[cH]93)[Se]CCN(CC[Se]2)Cc1ccccc1)Cc1ccccc1
• 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: 26.243 ± 0.003 Å
• b: 5.8935 ± 0.0006 Å
• c: 27.46 ± 0.003 Å
• α: 90°
• β: 112.948 ± 0.001°
• γ: 90°
• Cell volume: 3910.9 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.0547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No