Information card for entry 7124663

Structure parameters

• Formula: C125 H227 N10 O31.5
• Calculated formula: C125 H227 N10 O31.5
• 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: 13.3506 ± 0.0009 Å
• b: 15.7389 ± 0.0011 Å
• c: 17.8889 ± 0.0012 Å
• α: 69.234 ± 0.006°
• β: 75.125 ± 0.006°
• γ: 87.036 ± 0.005°
• Cell volume: 3393.7 ± 0.4 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.1252
• Residual factor for significantly intense reflections: 0.0829
• Weighted residual factors for significantly intense reflections: 0.2304
• Weighted residual factors for all reflections included in the refinement: 0.2623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No