Information card for entry 7036607

Structure parameters

• Common name: [FeL20a(phpy)2]
• Formula: C46 H42 Fe N4 O6
• Calculated formula: C46 H42 Fe N4 O6
• SMILES: C1(=C(C=[N]2c3cc4ccccc4cc3[N]3=CC(=C(C)O[Fe]23([n]2ccc(cc2)c2ccccc2)([n]2ccc(cc2)c2ccccc2)O1)C(=O)OCC)C(=O)OCC)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: 11.5899 ± 0.0007 Å
• b: 11.9233 ± 0.0007 Å
• c: 14.3604 ± 0.0009 Å
• α: 77.012 ± 0.005°
• β: 88.09 ± 0.005°
• γ: 84.122 ± 0.005°
• Cell volume: 1923.4 ± 0.2 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: 0.1224
• Residual factor for significantly intense reflections: 0.0732
• Weighted residual factors for significantly intense reflections: 0.1575
• Weighted residual factors for all reflections included in the refinement: 0.1785
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No