Information card for entry 4038871

Structure parameters

• Formula: C42 H58 B2 F8 N2 Ni P4
• Calculated formula: C42 H58 B2 F8 N2 Ni P4
• SMILES: [Ni]123[P@@]4(CN(C[P@@]3(CCCC[P@@]2(CN(C[P@]1(CCCC4)c1ccccc1)CCC)c1ccccc1)c1ccccc1)CCC)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: 13.1558 ± 0.0002 Å
• b: 21.3869 ± 0.0003 Å
• c: 16.3943 ± 0.0003 Å
• α: 90°
• β: 108.413 ± 0.002°
• γ: 90°
• Cell volume: 4376.58 ± 0.13 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• 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: 0.0737
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No