Information card for entry 7116265

Structure parameters

• Common name: PgC1, bpy, MeCN
• Chemical name: C-methylpyrogallol[4]arene, 4,4'-bipyridine, Acetonitrile
• Formula: C79 H64 N10 O12
• Calculated formula: C79 H64 N10 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: 21.6686 ± 0.0008 Å
• b: 21.6686 ± 0.0008 Å
• c: 15.3857 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7224 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 130
• Hermann-Mauguin space group symbol: P 4/n c c :2
• Hall space group symbol: -P 4a 2ac
• Residual factor for all reflections: 0.0785
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.218
• Weighted residual factors for all reflections included in the refinement: 0.2274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No