Information card for entry 7218219

Structure parameters

• Common name: C-propylpyrogallol[4]arene with 1-(2-pyridylazo)-2-napthol
• Formula: C71.5 H79 N6 O17
• Calculated formula: C71.5 H78 N6 O17
• Title of publication: Cocrystallization of pyrogallol[4]arenes with 1-(2-pyridylazo)-2-naphthol
• Authors of publication: Pfeiffer, Constance R.; Fowler, Drew A.; Teat, Simon; Atwood, Jerry L.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 47
• Pages of publication: 10760
• a: 12.453 ± 0.003 Å
• b: 15.858 ± 0.003 Å
• c: 19.087 ± 0.006 Å
• α: 110.506 ± 0.004°
• β: 94.181 ± 0.004°
• γ: 110.339 ± 0.003°
• Cell volume: 3228 ± 1.4 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: 0.1131
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1782
• Weighted residual factors for all reflections included in the refinement: 0.207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No