Information card for entry 1542748

Structure parameters

• Formula: C48 H47 N10 O10.5 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: 16.853 ± 0.003 Å
• b: 17.211 ± 0.003 Å
• c: 18.087 ± 0.004 Å
• α: 99.16 ± 0.03°
• β: 91.7 ± 0.03°
• γ: 96.78 ± 0.03°
• Cell volume: 5136.9 ± 1.8 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: 0.2232
• Residual factor for significantly intense reflections: 0.1539
• Weighted residual factors for significantly intense reflections: 0.3146
• Weighted residual factors for all reflections included in the refinement: 0.3478
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No