Information card for entry 7205493

Structure parameters

• Formula: C129 H200 N4 O37.5
• Calculated formula: C129 H200 N4 O37.5
• 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: 12.137 ± 0.005 Å
• b: 16.978 ± 0.007 Å
• c: 31.818 ± 0.013 Å
• α: 92.253 ± 0.006°
• β: 90.065 ± 0.006°
• γ: 93.959 ± 0.006°
• Cell volume: 6536 ± 5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1476
• Residual factor for significantly intense reflections: 0.0914
• Weighted residual factors for significantly intense reflections: 0.2484
• Weighted residual factors for all reflections included in the refinement: 0.2927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No