Information card for entry 7214319

Structure parameters

• Formula: C49 H74 N2 O9
• Calculated formula: C49 H74 N2 O9
• Title of publication: Deprotonation of resorcinarenes by mono- and diamine bases: complexation and intermolecular interactions in the solid state
• Authors of publication: Beyeh, N. Kodiah; Valkonen, Arto; Rissanen, Kari
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 18
• Pages of publication: 3758
• a: 11.612 ± 0.0002 Å
• b: 14.5363 ± 0.0002 Å
• c: 27.401 ± 0.0004 Å
• α: 90°
• β: 101.019 ± 0.0014°
• γ: 90°
• Cell volume: 4539.9 ± 0.12 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.0451
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No