Information card for entry 7220113

Structure parameters

• Formula: C57.25 H48.5 Cl2.5 Cu2 Fe2 I2 Se4
• Calculated formula: C57 H48 Cl2 Cu2 Fe2 I2 Se4
• SMILES: [Se]12[Cu]34([I][Cu]54([Se]4CC(Cc6c7ccccc7cc7c6cccc7)C[Se]5[c]56[cH]7[Fe]89%10%11%12%135([cH]([cH]78)[cH]6%13)[cH]5[c]4%10[cH]9[cH]%11[cH]%125)[I]3)[Se](CC(C1)Cc1c3c(cccc3)cc3c1cccc3)[c]13[cH]4[Fe]56789%101([cH]1[cH]7[cH]6[cH]8[c]251)[cH]4[cH]%10[cH]39.ClCCl
• Title of publication: Anthracene-based ferrocenylselenoethers: syntheses, crystal structures, Cu(I) complexes and sensoring property
• Authors of publication: Liu, Yu-Qing; Ji, Wei; Zhou, Hai-Yan; Li, Yu; Jing, Su; Zhu, Dunru; Zhang, jian
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 22.7372 ± 0.0013 Å
• b: 7.6135 ± 0.0004 Å
• c: 32.6719 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5655.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0758
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No