Information card for entry 7719418

Structure parameters

• Formula: C31 H33.66 Cl Fe N5 O6.33
• Calculated formula: C31 H33 Cl Fe N5 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: 10.65 ± 0.0011 Å
• b: 18.5302 ± 0.0019 Å
• c: 15.3084 ± 0.0015 Å
• α: 90°
• β: 101.141 ± 0.002°
• γ: 90°
• Cell volume: 2964.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No