Information card for entry 7717561

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 Fe^III complex.
• Authors of publication: Wu, Jianfeng; Li, Mengtao; Yang, Qianqian; Zhang, Baoliang; Tang, Jinkui
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2025
• Journal volume: 54
• Journal issue: 3
• Pages of publication: 1231 - 1238
• a: 9.715 ± 0.006 Å
• b: 12.574 ± 0.007 Å
• c: 15.494 ± 0.011 Å
• α: 70.82 ± 0.02°
• β: 71.741 ± 0.014°
• γ: 88.304 ± 0.014°
• Cell volume: 1691.9 ± 1.9 ų
• Cell temperature: 245 K
• Ambient diffraction temperature: 245 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: 0.1252
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.181
• Weighted residual factors for all reflections included in the refinement: 0.2106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No