Information card for entry 7218222

Structure parameters

• Common name: C-propylpyrogallol[4]arene with 1-(2-pyridylazo)-2-napthol
• Formula: C57 H65 N3 O18
• Calculated formula: C57 H65 N3 O18
• 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: 11.8485 ± 0.0016 Å
• b: 12.7498 ± 0.0017 Å
• c: 18.287 ± 0.002 Å
• α: 84.294 ± 0.002°
• β: 85.839 ± 0.002°
• γ: 63.72 ± 0.002°
• Cell volume: 2463.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0863
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1649
• Weighted residual factors for all reflections included in the refinement: 0.185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No