Information card for entry 7719401

Structure parameters

• Formula: C21 H22 Cl Fe I4 N4 O6
• Calculated formula: C21 H22 Cl Fe I4 N4 O6
• 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: 9.5842 ± 0.0002 Å
• b: 17.5289 ± 0.0003 Å
• c: 16.9964 ± 0.0003 Å
• α: 90°
• β: 99.648 ± 0.002°
• γ: 90°
• Cell volume: 2815.02 ± 0.09 ų
• Cell temperature: 100 ± 0.4 K
• Ambient diffraction temperature: 100 ± 0.4 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: 0.0316
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0398
• Weighted residual factors for all reflections included in the refinement: 0.0426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No