Information card for entry 4512961

Structure parameters

• Common name: RsC3, bpea
• Chemical name: C-propylresorcin[4]arene, 1,2-Bis(4-pyridyl)ethane
• Formula: C56 H56 N4 O8
• Calculated formula: C56 H56 N4 O8
• SMILES: Oc1c2cc(c(O)c1)C(c1cc(c(O)cc1O)C(c1cc(c(O)cc1O)C(c1cc(c(O)cc1O)C2C)C)C)C.n1ccc(cc1)CCc1ccncc1.n1ccc(cc1)CCc1ccncc1
• 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: 26.9942 ± 0.0008 Å
• b: 18.3383 ± 0.0005 Å
• c: 19.1907 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9499.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1574
• Weighted residual factors for all reflections included in the refinement: 0.1608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No