Information card for entry 7717555

Structure parameters

• Formula: C36 H28 B F4 Fe N6 O4
• Calculated formula: C36 H28 B F4 Fe N6 O4
• Title of publication: Two-step Spin Transition around Room Temperature in a FeIII Complex
• Authors of publication: Wu, Jianfeng; Li, Mengtao; Yang, Qianqian; Zhang, Baoliang; Tang, Jinkui
• Journal of publication: Dalton Transactions
• Year of publication: 2024
• a: 9.761 ± 0.002 Å
• b: 11.913 ± 0.003 Å
• c: 15.666 ± 0.004 Å
• α: 109.64 ± 0.006°
• β: 105.304 ± 0.006°
• γ: 92.463 ± 0.006°
• Cell volume: 1637.4 ± 0.7 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1048
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.1772
• Weighted residual factors for all reflections included in the refinement: 0.1987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No