Information card for entry 7717112

Structure parameters

• Formula: C24 H44 B N9 O2
• Calculated formula: C24 H44 B N9 O2
• 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: 11.9642 ± 0.0001 Å
• b: 15.7273 ± 0.0001 Å
• c: 15.076 ± 0.0002 Å
• α: 90°
• β: 92.122 ± 0.001°
• γ: 90°
• Cell volume: 2834.82 ± 0.05 ų
• Cell temperature: 173 ± 8 K
• Ambient diffraction temperature: 173 ± 8 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: 0.0496
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No