Information card for entry 7056210

Structure parameters

• Formula: C35 H35 Fe N4 O3
• Calculated formula: C35 H35 Fe N4 O3
• SMILES: [Fe]1234(Oc5c(cc(cc5C(=[N]2CC[NH]3CC[N]4=C(c2ccccc2)c2cc(cc(c2O1)C)C)c1ccccc1)C)C)N=C=O
• 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: 10.1275 ± 0.0003 Å
• b: 15.4288 ± 0.0004 Å
• c: 19.3778 ± 0.0006 Å
• α: 90°
• β: 103.679 ± 0.002°
• γ: 90°
• Cell volume: 2942 ± 0.15 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.0481
• Goodness-of-fit parameter for all reflections included in the refinement: 0.82
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No