Information card for entry 7056213

Structure parameters

• Formula: C32 H31 Fe N6 O2
• Calculated formula: C32 H31 Fe N6 O2
• SMILES: [Fe]1234(Oc5cc(ccc5C(=[N]2CC[NH]3CC[N]4=C(c2ccccc2)c2ccc(cc2O1)C)c1ccccc1)C)N=N#N
• Title of publication: Series of High Spin Mononuclear Iron(III) Complexes with Schiff Base ligands derived from 2-hydroxybenzophenones
• Authors of publication: Pogány, Lukáš; Moncol, Jan; Pavlik, Jan; Salitros, Ivan
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 13
• Pages of publication: 5904 - 5915
• a: 18.7577 ± 0.0005 Å
• b: 18.8838 ± 0.0006 Å
• c: 16.1938 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5736.1 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 0.878
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No