Information card for entry 7719413

Structure parameters

• Formula: C21 H24 Br2 Cl Fe N4 O6
• Calculated formula: C21 H24 Br2 Cl Fe 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: 8.12715 ± 0.00004 Å
• b: 21.06361 ± 0.0001 Å
• c: 14.63035 ± 0.00007 Å
• α: 90°
• β: 91.2897 ± 0.0004°
• γ: 90°
• Cell volume: 2503.89 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.0217
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections included in the refinement: 0.0564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No