Information card for entry 7220112

Structure parameters

• Formula: C38 H34 Fe2 Se2
• Calculated formula: C38 H34 Fe2 Se2
• SMILES: [Se]([c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)CC(C[Se][c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[cH]7[cH]61)Cc1c2ccccc2cc2ccccc12
• 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: 5.8967 ± 0.0006 Å
• b: 12.0644 ± 0.0013 Å
• c: 42.577 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3028.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No