Information card for entry 7036611

Structure parameters

• Common name: [FeL20i(py)2].py
• Formula: C37 H35 Fe N5 O6
• Calculated formula: C37 H35 Fe N5 O6
• SMILES: C1(=C(C=[N]2c3cc4ccccc4cc3[N]3=CC(=C(C)O[Fe]23([n]2ccccc2)([n]2ccccc2)O1)C(=O)OC)C(=O)OC)C.c1cnccc1
• 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: 28.083 ± 0.005 Å
• b: 12.058 ± 0.005 Å
• c: 22.071 ± 0.005 Å
• α: 90°
• β: 112.568 ± 0.005°
• γ: 90°
• Cell volume: 6901 ± 3 ų
• Cell temperature: 175 ± 2 K
• Ambient diffraction temperature: 175 ± 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: 0.1359
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.2073
• Weighted residual factors for all reflections included in the refinement: 0.2699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No