Information card for entry 7054760

Structure parameters

• Formula: C34 H30 Fe N6 O P S5
• Calculated formula: C34 H30 Fe N6 O P S5
• SMILES: C12C(N(CCN1C)C)=[O][Fe](N=C=S)(N=C=S)(N=C=S)(N=C=S)[S]=2.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Tuning the oxidation state and magnetic and coordination behaviour of iron and cobalt complexes by O/S variation in mono-thio and dithio-oxamide chelating ligands
• Authors of publication: Pilia, Luca; Espa, Davide; Concas, Giorgio; Congiu, Francesco; Marchiò, Luciano; Laura Mercuri, M.; Serpe, Angela; Deplano, Paola
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 6
• Pages of publication: 4716
• a: 9.59 ± 0.01 Å
• b: 31.06 ± 0.02 Å
• c: 12.91 ± 0.02 Å
• α: 90°
• β: 97.82 ± 0.03°
• γ: 90°
• Cell volume: 3810 ± 8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1011
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No