Information card for entry 7036605

Structure parameters

• Common name: [FeL20e(py)2].py
• Formula: C47 H39 Fe N5 O4
• Calculated formula: C47 H39 Fe N5 O4
• SMILES: C1(=C(C=[N]2c3cc4ccccc4cc3[N]3=CC(=C(C)O[Fe]23([n]2ccccc2)([n]2ccccc2)O1)C(=O)c1ccccc1)C(=O)c1ccccc1)C.c1cccnc1
• 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: 11.9203 ± 0.0013 Å
• b: 24.713 ± 0.003 Å
• c: 16.2863 ± 0.0016 Å
• α: 90°
• β: 125.183 ± 0.019°
• γ: 90°
• Cell volume: 3921.3 ± 1.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• 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: 0.1158
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No