Information card for entry 7124662

Structure parameters

• Formula: C44 H61 N O10
• Calculated formula: C44 H61 N O10
• Title of publication: 2-Methylresorcinarene: a very high packing coefficient in a mono-anion based dimeric capsule and the X-ray crystal structure of the tetra-anion.
• Authors of publication: Puttreddy, Rakesh; Beyeh, Ngong Kodiah; Kalenius, Elina; Ras, Robin H. A.; Rissanen, Kari
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 52
• Pages of publication: 8115 - 8118
• a: 12.0803 ± 0.0007 Å
• b: 12.3966 ± 0.0009 Å
• c: 14.483 ± 0.001 Å
• α: 106.375 ± 0.006°
• β: 96.145 ± 0.005°
• γ: 108.074 ± 0.006°
• Cell volume: 1932.7 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.1218
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No