Information card for entry 7717110

Structure parameters

• Formula: C18 H16 B2 Fe N16
• Calculated formula: C18 H16 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: 9.6251 ± 0.0018 Å
• b: 18.494 ± 0.003 Å
• c: 13.335 ± 0.003 Å
• α: 90°
• β: 91.54 ± 0.006°
• γ: 90°
• Cell volume: 2372.9 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for all reflections: 0.121
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8531
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No