Information card for entry 4038873

Structure parameters

• Chemical name: [(1,10-Di((R)-(1?-phenylethyl)-3,8,12,17-(RSSR)-tetra(4-methylpyridine-2?-yl)-1,10-diaza? 3,8,12,17?tetraphosphacyclooctadecane)nickel(II) tetrafluoroborate
• Formula: C52 H66 B2 F8 N6 Ni O0 P4
• Calculated formula: C52 H66 B2 F8 N6 Ni P4
• SMILES: C1N(C[P@]2(CCCC[P@]3(CN(C[P@@]4(CCCC[P@@]1(c1cc(ccn1)C)[Ni]234)c1cc(ccn1)C)[C@H](C)c1ccccc1)c1cc(ccn1)C)c1cc(ccn1)C)[C@H](C)c1ccccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• 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: 10.957 ± 0.003 Å
• b: 19.503 ± 0.004 Å
• c: 13.36 ± 0.003 Å
• α: 90°
• β: 106.509 ± 0.003°
• γ: 90°
• Cell volume: 2737.3 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0841
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1531
• Weighted residual factors for all reflections included in the refinement: 0.1738
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No