Information card for entry 7251767

Structure parameters

• Formula: C48 H76 B2 Cl2 Fe N10 O14
• Calculated formula: C48.008 H76.02 B2 Cl2 Fe N10 O14.002
• Title of publication: Spin-crossover iron(II) complexes featuring boronic acid and boronic ester groups: synthesis and magnetic properties
• Authors of publication: Zhang, Minghui; Heinemann, Frank; Khusniyarov, Marat M.
• Journal of publication: CrystEngComm
• Year of publication: 2026
• a: 16.4968 ± 0.0012 Å
• b: 18.4483 ± 0.0013 Å
• c: 20.7114 ± 0.0016 Å
• α: 90°
• β: 91.181 ± 0.003°
• γ: 90°
• Cell volume: 6301.9 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0704
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1537
• Weighted residual factors for all reflections included in the refinement: 0.1648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No