Information card for entry 7717107

Structure parameters

• Formula: C16 H20 B2 Fe N16
• Calculated formula: C16 H20 B2 Fe N16
• Title of publication: Gradual spin crossover behavior encompassing room temperature in an Iron(II) complex based on heteroscorpionate ligand
• Authors of publication: Horniichuk, Oleksandr; Vendier, Laure; Salmon, Lionel; Bousseksou, Azzedine
• Journal of publication: Dalton Transactions
• Year of publication: 2024
• a: 10.6457 ± 0.0002 Å
• b: 16.6839 ± 0.0005 Å
• c: 13.072 ± 0.0003 Å
• α: 90°
• β: 94.662 ± 0.002°
• γ: 90°
• Cell volume: 2314.06 ± 0.1 ų
• Cell temperature: 393 K
• Ambient diffraction temperature: 393 K
• Number of distinct elements: 5
• 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: 0.0572
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for all reflections: 0.1498
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0248
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No