Information card for entry 2022923

Structure parameters

• Chemical name: 1-{[2,6-Bis(hydroxymethyl)-4-methylphenoxy]methyl}-3,5-bis{[(4,6-dimethylpyridin-2-yl)amino]methyl}-2,4,6-triethylbenzene–<i>n</i>-propanol–water (1/0.777/0.223)
• Formula: C40.33 H56.22 N4 O4
• Calculated formula: C40.331 H56.216 N4 O4
• Title of publication: Synthesis and crystal structures of two solvates of 1-{[2,6-bis-(hy-droxy-meth-yl)-4-methyl-phen-oxy]meth-yl}-3,5-bis-{[(4,6-di-methyl-pyridin-2-yl)amino]meth-yl}-2,4,6-tri-ethyl-benzene.
• Authors of publication: Stapf, Manuel; Schmidt, Ute; Seichter, Wilhelm; Mazik, Monika
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 11
• Pages of publication: 1067 - 1071
• a: 8.6241 ± 0.0002 Å
• b: 11.1755 ± 0.0002 Å
• c: 20.127 ± 0.0004 Å
• α: 102.268 ± 0.0012°
• β: 98.8911 ± 0.001°
• γ: 92.9034 ± 0.001°
• Cell volume: 1865.73 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes