Information card for entry 7709088

Structure parameters

• Chemical name: BF4-340
• Formula: C24 H20 B2 F8 Fe N10 O3
• Calculated formula: C24 H20 B2 F8 Fe N10 O3
• SMILES: [Fe]1234([n]5n(c6[n]1c(n1[n]2ccc1)cc(c6)C=O)ccc5)[n]1n(c2[n]3c(n3[n]4ccc3)cc(c2)C=O)ccc1.[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: 12.058 ± 0.004 Å
• b: 20.187 ± 0.006 Å
• c: 12.359 ± 0.004 Å
• α: 90°
• β: 91.276 ± 0.009°
• γ: 90°
• Cell volume: 3007.6 ± 1.7 ų
• Cell temperature: 340 K
• Ambient diffraction temperature: 340 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: 0.1188
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.1983
• Weighted residual factors for all reflections included in the refinement: 0.2441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No