Information card for entry 7250128

Structure parameters

• Formula: C21 H28 Cl3 Fe N7 O18.5
• Calculated formula: C21 H28 Cl3 Fe N7 O18.5
• 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: 13.4972 ± 0.0005 Å
• b: 16.7467 ± 0.0007 Å
• c: 17.1179 ± 0.0006 Å
• α: 89.179 ± 0.003°
• β: 71.646 ± 0.003°
• γ: 70.421 ± 0.004°
• Cell volume: 3442 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1326
• Residual factor for significantly intense reflections: 0.0902
• Weighted residual factors for significantly intense reflections: 0.2655
• Weighted residual factors for all reflections included in the refinement: 0.3042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No