Information card for entry 4512959

Structure parameters

• Common name: RsC1, bpea, MeCN
• Chemical name: C-propylresorcin[4]arene, 1,2-Bis(4-pyridyl)ethane, acetonitrile
• Formula: C67 H76.5 N5.5 O8
• Calculated formula: C67 H76.5 N5.5 O8
• SMILES: Oc1c2C(c3c(O)cc(O)c(c3)C(c3c(O)cc(O)c(C(c4c(O)cc(O)c(c4)C(c(c2)c(O)c1)CCC)CCC)c3)CCC)CCC.c1(CCc2ccncc2)ccncc1.n1ccc(CCc2ccncc2)cc1.N#CC.N#CC
• 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: 14.1737 ± 0.0012 Å
• b: 16.3706 ± 0.0014 Å
• c: 26.37 ± 0.002 Å
• α: 97.489 ± 0.001°
• β: 95.991 ± 0.001°
• γ: 102.901 ± 0.001°
• Cell volume: 5856.7 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0843
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No