Information card for entry 7116264

Structure parameters

• Common name: PgC3, bpa, Toluene, MeCN
• Chemical name: c-pyrogallol[4]arene, 1,2-Bis(4-pyridyl)acetylene, Toluene, acetonitrile
• Formula: C73 H75 N5 O12
• Calculated formula: C73 H75 N5 O12
• SMILES: c1c2c(c(c(c1C(c1cc(c(c(O)c1O)O)C(c1cc(c(O)c(O)c1O)C(c1cc(c(c(c1O)O)O)C2CCC)CCC)CCC)CCC)O)O)O.c1cc(ccn1)C#Cc1ccncc1.c1cc(ccn1)C#Cc1ccncc1.Cc1ccccc1.C(#N)C
• 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: 23.451 ± 0.004 Å
• b: 16.433 ± 0.003 Å
• c: 16.899 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6512 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No