Information card for entry 4310044

Structure parameters

• Formula: C18 H19 Fe N7 S2
• Calculated formula: C18 H19 Fe N7 S2
• Title of publication: Complexation to FeII, NiII, and ZnII of Multidentate Ligands Resulting from Condensation of 2-Pyridinecarboxaldehyde with α,ω-Triamines: Selective Imidazolidine/Hexahydropyrimidine Ring Opening Revisited
• Authors of publication: Nicolas Bréfuel; Christine Lepetit; Sergiu Shova; Françoise Dahan; Jean-Pierre Tuchagues
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 8916 - 8928
• a: 13.5853 ± 0.0017 Å
• b: 13.1522 ± 0.001 Å
• c: 13.0116 ± 0.0015 Å
• α: 90°
• β: 112.213 ± 0.013°
• γ: 90°
• Cell volume: 2152.3 ± 0.4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0247
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No