Information card for entry 4512958

Structure parameters

• Common name: RsC3, bpea,EtOH, Water
• Chemical name: C-propylresorcin[4]arene, 1,2-Bis(4-pyridyl)ethane, Ethanol, water
• Formula: C500 H552 N20 O98
• Calculated formula: C500 H552 N20 O98
• Title of publication: Solvent-Induced Manipulation of Supramolecular Organic Frameworks
• Authors of publication: Patil, Rahul S.; Drachnik, Amanda M.; Kumari, Harshita; Barnes, Charles L.; Deakyne, Carol A.; Atwood, Jerry L.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 6
• Pages of publication: 2781
• a: 17.6998 ± 0.0005 Å
• b: 20.0245 ± 0.0006 Å
• c: 34.7604 ± 0.001 Å
• α: 90°
• β: 98.459 ± 0.001°
• γ: 90°
• Cell volume: 12186.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0995
• Residual factor for significantly intense reflections: 0.0933
• Weighted residual factors for significantly intense reflections: 0.2745
• Weighted residual factors for all reflections included in the refinement: 0.283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No