Information card for entry 7116263

Structure parameters

• Common name: PgC3, bpy, MeCN
• Chemical name: c-propylpyrogallol[4]arene, 4,4'-bipyridine, acetonitrile
• Formula: C62 H67 N5 O12
• Calculated formula: C62 H67 N5 O12
• Title of publication: Engineering supramolecular organic frameworks (SOFs) of C-alkylpyrogallol[4]arene with bipyridine-based spacers.
• Authors of publication: Patil, Rahul S.; Kumari, Harshita; Barnes, Charles L.; Atwood, Jerry L.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 12
• Pages of publication: 2304 - 2307
• a: 21.1314 ± 0.0015 Å
• b: 15.228 ± 0.0011 Å
• c: 18.2607 ± 0.0013 Å
• α: 90°
• β: 110.133 ± 0.001°
• γ: 90°
• Cell volume: 5517 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No