Information card for entry 7719405

Structure parameters

• Formula: C21 H22 Fe I4 N5 O5
• Calculated formula: C21 H22 Fe I4 N5 O5
• Title of publication: Symmetric and asymmetric ligands for Fe^III spin crossover - the influence of the <i>C</i>₂ axis.
• Authors of publication: Kelly, Conor T.; Cuza, Emmelyne; Pasquetti, Eoin; Quinn, Niall; Griffin, Michael; Nockemann, Peter; Müller-Bunz, Helge; Bruno-Colmenarez, Julia; Felton, Solveig; Lada, Zoi G.; Morgan, Grace G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2025
• Journal volume: 54
• Journal issue: 38
• Pages of publication: 14522 - 14532
• a: 17.1652 ± 0.0001 Å
• b: 14.3291 ± 0.0001 Å
• c: 23.6398 ± 0.0001 Å
• α: 90°
• β: 107.699 ± 0.001°
• γ: 90°
• Cell volume: 5539.27 ± 0.06 ų
• Cell temperature: 105.3 ± 0.8 K
• Ambient diffraction temperature: 105.3 ± 0.8 K
• Number of distinct elements: 6
• 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: 0.0188
• Residual factor for significantly intense reflections: 0.0156
• Weighted residual factors for significantly intense reflections: 0.0329
• Weighted residual factors for all reflections included in the refinement: 0.0339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No