Information card for entry 7250127

Structure parameters

• Formula: C21 H28 Fe N10 O15.5
• Calculated formula: C21 H28 Fe N10 O15.5
• Title of publication: Mononuclear high-spin Fe(iii) complexes: synthesis, crystal structures, magnetic and optical properties
• Authors of publication: Danilescu, Olga; Bourosh, Paulina; Bulhac, Ion; Kulikova, Olga; Cocu, Maria; Chumakov, Yurii
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 19
• Pages of publication: 3006 - 3017
• a: 10.2159 ± 0.0006 Å
• b: 11.9887 ± 0.0004 Å
• c: 12.2929 ± 0.0005 Å
• α: 86.478 ± 0.003°
• β: 89.905 ± 0.004°
• γ: 83.462 ± 0.004°
• Cell volume: 1492.94 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No