Information card for entry 7709086

Structure parameters

• Chemical name: BF4-302
• Formula: C24 H20 B2 F8 Fe N10 O3
• Calculated formula: C24 H20 B2 F8 Fe N10 O3
• SMILES: [Fe]1234([n]5n(ccc5)c5[n]1c(n1[n]2ccc1)cc(c5)C=O)[n]1n(ccc1)c1[n]3c(n2[n]4ccc2)cc(c1)C=O.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O
• Title of publication: Thermal and photoinduced spin-crossover of mononuclear FeII complexes based on bppCHO ligand
• Authors of publication: Yang, Qianqian; Meng, Yin-Shan; Liu, Tao; Tang, Jinkui
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 12.0228 ± 0.0007 Å
• b: 20.1916 ± 0.0011 Å
• c: 12.3173 ± 0.0006 Å
• α: 90°
• β: 91.178 ± 0.002°
• γ: 90°
• Cell volume: 2989.5 ± 0.3 ų
• Cell temperature: 302 K
• Ambient diffraction temperature: 302 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1003
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1773
• Weighted residual factors for all reflections included in the refinement: 0.2165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No