Information card for entry 4323012

Structure parameters

• Formula: C19 H20 N3 Ni P S4
• Calculated formula: C19 H20 N3 Ni P S4
• SMILES: [Ni]123([S]4Cc5[n]3c(ccc5)C[S]1CC[P]2(CC4)c1ccccc1)(N=C=S)N=C=S
• Title of publication: Synthesis and Reactivity of Nickel(II) Complexes of the Pyridine-Based Phosphorus-Containing Macrocycle 6-Phenyl-15-aza-6-phospha-3,9- dithiabicyclo[9,3,1]pentadeca-1(15),11,13-triene
• Authors of publication: Lluis Escriche; José Antonio Muñoz; Joan Rosell; Raikko Kivekäs; Reijo Sillanpää; Jaume Casabó
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 4807 - 4813
• a: 11.139 ± 0.002 Å
• b: 13.27 ± 0.002 Å
• c: 14.8852 ± 0.001 Å
• α: 90°
• β: 92.34 ± 0.01°
• γ: 90°
• Cell volume: 2198.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0483
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for all reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.0588
• Goodness-of-fit parameter for all reflections: 1.037
• Goodness-of-fit parameter for significantly intense reflections: 1.049
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No