Information card for entry 4038872

Structure parameters

• Chemical name: [(1,10-Di(4?-methylbenzyl)-3,8,12,17-(RSSR)-tetra(pyridine-2?-yl)-1,10-diaza?3,8,12,17? tetraphosphacyclooctadecane)nickel(II) tetrafluoroborate
• Formula: C48 H58 B2 F8 N6 Ni P4
• Calculated formula: C48 H58 B2 F8 N6 Ni P4
• Title of publication: Dynamic covalent chemistry approach toward 18-membered P₄N₂ macrocycles and their nickel(II) complexes.
• Authors of publication: Musina, Elvira I.; Wittmann, Tatiana I.; Musin, Lenar; Balueva, Anna S.; Shpagina, Alena S.; Litvinov, Igor A.; Lönnecke, Peter; Hey-Hawkins, Evamarie; Karasik, Andrey A.; Sinyashin, Oleg G.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 10.99 ± 0.0017 Å
• b: 13.243 ± 0.002 Å
• c: 20.297 ± 0.003 Å
• α: 88.718 ± 0.002°
• β: 84.969 ± 0.002°
• γ: 71.022 ± 0.002°
• Cell volume: 2782.6 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No