Information card for entry 7719420

Structure parameters

• Formula: C27 H34 Cl Fe N4 O6
• Calculated formula: C27 H34 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: 12.858 ± 0.0004 Å
• b: 14.0569 ± 0.0005 Å
• c: 17.2548 ± 0.0005 Å
• α: 74.685 ± 0.003°
• β: 73.576 ± 0.003°
• γ: 71.684 ± 0.003°
• Cell volume: 2786.78 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0639
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No