Information card for entry 7712500

Structure parameters

• Chemical name: 3-120
• Formula: C81.65 H71.31 B2 Cl1.31 F8 Fe N10 O3
• Calculated formula: C80.654 H67.308 B2 Cl1.308 F8 Fe N10 O2
• Title of publication: Constructing Spin Crossover-Fluorescence Bifunctional Iron(II) complexes based on Tetraphenyl Ethylene-Decorated AIEgen
• Authors of publication: Yi, Cheng; Zhang, Shi-Hui; Zhao, Liang; Yao, Nian-Tao; Zhao, Guo-Hui; Meng, Yin-Shan; Liu, Tao
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 12.8968 ± 0.0007 Å
• b: 16.9841 ± 0.0009 Å
• c: 19.0169 ± 0.0011 Å
• α: 63.584 ± 0.002°
• β: 83.769 ± 0.002°
• γ: 86.568 ± 0.002°
• Cell volume: 3708.2 ± 0.4 ų
• Cell temperature: 120.01 K
• Ambient diffraction temperature: 120.01 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: 0.1075
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.17
• Weighted residual factors for all reflections included in the refinement: 0.1931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No