Information card for entry 4511924

Structure parameters

• Common name: RsC3, bpy, acetonitrile
• Chemical name: C-propylresorcinol[4]arene, 4,4'-bipyridine, acetonitrile
• Formula: C134 H142 N12 O16
• Calculated formula: C134 H142 N12 O16
• SMILES: C1(c2c(cc(c(c2)C(c2c(O)cc(O)c(c2)C(c2c(O)cc(O)c(c2)C(c2c(O)cc(O)c1c2)CCC)CCC)CCC)O)O)CCC.C(#N)C.c1cc(ccn1)c1ccncc1.c1cc(ccn1)c1ccncc1.c1cc(ccn1)c1ccncc1.C1(c2c(cc(c(c2)C(c2c(O)cc(O)c(c2)C(c2c(O)cc(O)c(c2)C(c2c(O)cc(O)c1c2)CCC)CCC)CCC)O)O)CCC.C(#N)C.c1cc(ccn1)c1ccncc1.c1cc(ccn1)c1ccncc1
• Title of publication: Engineering Void Space Enclosed within Resorcin[4]arene-Based Supramolecular Frameworks
• Authors of publication: Patil, Rahul S.; Mossine, Andrew V.; Kumari, Harshita; Barnes, Charles L.; Atwood, Jerry L.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 5212
• a: 9.1322 ± 0.0007 Å
• b: 24.8245 ± 0.0019 Å
• c: 24.9616 ± 0.0019 Å
• α: 90°
• β: 91.72 ± 0.001°
• γ: 90°
• Cell volume: 5656.3 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0828
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No