Information card for entry 1542749

Structure parameters

• Formula: C48 H52 N10 O13 S2
• Calculated formula: C48 H42 N10 O8 S2
• Title of publication: Post-synthetic modification of a macrocyclic receptor via regioselective imidazolium ring-opening
• Authors of publication: Shang, Jia; Rambo, Brett M.; Hao, Xiang; Xiang, Jun-Feng; Gong, Han-Yuan; Sessler, Jonathan L.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 7
• Pages of publication: 4148
• a: 13.49 ± 0.003 Å
• b: 18.126 ± 0.004 Å
• c: 20.197 ± 0.004 Å
• α: 90°
• β: 101.26 ± 0.03°
• γ: 90°
• Cell volume: 4843.5 ± 1.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.148
• Residual factor for significantly intense reflections: 0.1162
• Weighted residual factors for significantly intense reflections: 0.22
• Weighted residual factors for all reflections included in the refinement: 0.2401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No