Information card for entry 4310046

Structure parameters

• Formula: C19 H21 N7 Ni S2
• Calculated formula: C19 H21 N7 Ni S2
• SMILES: [Ni]123([n]4ccccc4C=[N]1CC[N]12CCCNC1c1[n]3cccc1)(N=C=S)N=C=S
• 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: 11.1512 ± 0.0016 Å
• b: 13.2683 ± 0.0016 Å
• c: 14.217 ± 0.002 Å
• α: 90°
• β: 92.834 ± 0.012°
• γ: 90°
• Cell volume: 2100.9 ± 0.5 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.108
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 0.858
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No