Information card for entry 7116266

Structure parameters

• Common name: PgC3, bpa, Acetone, MeCN
• Chemical name: c-pyrogallol[4]arene, 1,2-Bis(4-pyridyl)acetylene, Acetone, acetonitrile
• Formula: C85 H73 N9 O13
• Calculated formula: C85 H70 N9 O13
• 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: 20.8301 ± 0.0009 Å
• b: 12.6507 ± 0.0006 Å
• c: 29.0453 ± 0.0013 Å
• α: 90°
• β: 107.332 ± 0.002°
• γ: 90°
• Cell volume: 7306.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No