Information card for entry 7709083

Structure parameters

• Chemical name: ClO4-173
• Formula: C24 H18 Cl2 Fe N10 O10
• Calculated formula: C24 H18 Cl2 Fe N10 O10
• 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.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[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: 18.4496 ± 0.0008 Å
• b: 8.9454 ± 0.0004 Å
• c: 17.227 ± 0.0008 Å
• α: 90°
• β: 94.149 ± 0.003°
• γ: 90°
• Cell volume: 2835.7 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No