Information card for entry 4134410

Structure parameters

• Formula: C166 H164 N24 O24 Se8
• Calculated formula: C166 H163.75 N24 O24 Se8
• Title of publication: Chalcogen Bonding and Hydrophobic Effects Force Molecules into Small Spaces.
• Authors of publication: Rahman, Faiz-Ur; Tzeli, Demeter; Petsalakis, Ioannis D.; Theodorakopoulos, Giannoula; Ballester, Pablo; Rebek, Jr, Julius; Yu, Yang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 12
• Pages of publication: 5876 - 5883
• a: 23.5179 ± 0.0018 Å
• b: 41.767 ± 0.004 Å
• c: 43.084 ± 0.004 Å
• α: 84.628 ± 0.005°
• β: 89.02 ± 0.005°
• γ: 79.679 ± 0.005°
• Cell volume: 41453 ± 6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2449
• Residual factor for significantly intense reflections: 0.1521
• Weighted residual factors for significantly intense reflections: 0.357
• Weighted residual factors for all reflections included in the refinement: 0.4054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No