Information card for entry 7205494

Structure parameters

• Formula: C49 H64 N O27.55
• Calculated formula: C49 H64 N O27.55
• 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: 29.602 ± 0.008 Å
• b: 15.909 ± 0.004 Å
• c: 25.228 ± 0.007 Å
• α: 90°
• β: 97.868 ± 0.004°
• γ: 90°
• Cell volume: 11769 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1645
• Residual factor for significantly intense reflections: 0.1178
• Weighted residual factors for significantly intense reflections: 0.3252
• Weighted residual factors for all reflections included in the refinement: 0.3655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.408
• Diffraction radiation wavelength: 0.7749 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No