Information card for entry 7205492

Structure parameters

• Common name: PgC4GP
• Formula: C65 H102 N2 O20
• Calculated formula: C65 H102 N2 O20
• Title of publication: Cocrystallization of C-butyl pyrogallol[4]arene and C-propan-3-ol pyrogallol[4]arene with gabapentin
• Authors of publication: Fowler, Drew A.; Tian, Jian; Barnes, Charles; Teat, Simon J.; Atwood, Jerry L.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 1446
• a: 18.022 ± 0.004 Å
• b: 16.787 ± 0.003 Å
• c: 22.439 ± 0.005 Å
• α: 90°
• β: 104.818 ± 0.002°
• γ: 90°
• Cell volume: 6563 ± 2 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: 0.0762
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.1619
• 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: Yes
• Has Fobs: No