Information card for entry 7036608

Structure parameters

• Common name: (μ-O)[FeL20i]
• Formula: C44 H40 Fe2 N4 O13
• Calculated formula: C44 H40 Fe2 N4 O13
• SMILES: C1(=C(C=[N]2c3cc4ccccc4cc3[N]3=CC(=C(C)O[Fe]23(O1)O[Fe]123[N](=CC(=C(C)O2)C(=O)OC)c2cc4ccccc4cc2[N]1=CC(=C(C)O3)C(=O)OC)C(=O)OC)C(=O)OC)C
• Title of publication: Iron(ii) spin crossover complexes with diaminonaphthalene-based Schiff base-like ligands: mononuclear complexes.
• Authors of publication: Lochenie, Charles; Heinz, Julia; Milius, Wolfgang; Weber, Birgit
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 41
• Pages of publication: 18065 - 18077
• a: 9.027 ± 0.001 Å
• b: 12.475 ± 0.001 Å
• c: 17.885 ± 0.002 Å
• α: 89.132 ± 0.01°
• β: 85.598 ± 0.01°
• γ: 85.422 ± 0.01°
• Cell volume: 2001.6 ± 0.4 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1222
• Residual factor for significantly intense reflections: 0.0861
• Weighted residual factors for significantly intense reflections: 0.2175
• Weighted residual factors for all reflections included in the refinement: 0.2431
• Goodness-of-fit parameter for all reflections included in the refinement: 0.864
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No