Information card for entry 1558664

Structure parameters

• Formula: C45 H45 N5 O2
• Calculated formula: C45 H45 N5 O2
• SMILES: O1c2ccc(C3(c4[nH]c(C(c5[nH]c(C(c6[nH]c(C(c7[nH]c3cc7)(C)C)cc6)(C)c3ccc(OCc6nc(C1)ccc6)cc3)cc5)(C)C)cc4)C)cc2
• Title of publication: Capture and displacement-based release of the bicarbonate anion by calix[4]pyrroles with small rigid straps
• Authors of publication: Heo, Nam Jung; Sessler, Jonathan L.; Ko, Byoung Joon; Kim, Sung Kuk; Yang, Ju Ho; Lynch, Vincent
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 12.9243 ± 0.0002 Å
• b: 16.0575 ± 0.0002 Å
• c: 18.3402 ± 0.0003 Å
• α: 90°
• β: 103.636 ± 0.001°
• γ: 90°
• Cell volume: 3698.89 ± 0.1 ų
• Cell temperature: 100 ± 0.7 K
• Ambient diffraction temperature: 100 ± 0.7 K
• Number of distinct elements: 4
• 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: 0.0515
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No