Information card for entry 7056215

Structure parameters

• Formula: C30 H25 Cl2 Fe N6 O2
• Calculated formula: C30 H25 Cl2 Fe N6 O2
• SMILES: [Fe]1234(Oc5ccc(Cl)cc5C(=[N]2CC[NH]3CC[N]4=C(c2ccccc2)c2cc(Cl)ccc2O1)c1ccccc1)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: 9.6274 ± 0.0003 Å
• b: 15.2106 ± 0.0003 Å
• c: 19.5026 ± 0.0007 Å
• α: 90°
• β: 97.639 ± 0.003°
• γ: 90°
• Cell volume: 2830.59 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0555
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No