Information card for entry 7220111

Structure parameters

• Formula: C84 H68 Br2 Cu2 Fe2 O4 Se4
• Calculated formula: C84 H68 Br2 Cu2 Fe2 O4 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]([Cu]12([Se]3CCOc3c4ccccc4cc4ccccc34)[Br][Cu]32([Br]1)[Se]([c]12[cH]4[cH]5[cH]6[cH]1[Fe]17892456[c]2([cH]1[cH]7[cH]8[cH]92)[Se]3CCOc1c2ccccc2cc2ccccc12)CCOc1c2ccccc2cc2ccccc12)CCOc1c2ccccc2cc2c1cccc2
• 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: 8.4445 ± 0.0011 Å
• b: 14.2012 ± 0.0018 Å
• c: 15.5454 ± 0.0019 Å
• α: 94.931 ± 0.002°
• β: 102.002 ± 0.002°
• γ: 90.115 ± 0.002°
• Cell volume: 1816.4 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No