Information card for entry 7218213

Structure parameters

• Common name: C-methylpyrogallol[4]arene with 1-(2-pyridylazo)-2-napthol
• Formula: C117 H121 N9 O31
• Calculated formula: C117 H121 N9 O31
• 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: 17.524 ± 0.0004 Å
• b: 17.9622 ± 0.0004 Å
• c: 18.5524 ± 0.0004 Å
• α: 99.369 ± 0.001°
• β: 100.579 ± 0.001°
• γ: 110.01 ± 0.001°
• Cell volume: 5230.6 ± 0.2 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: 0.0684
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1728
• Weighted residual factors for all reflections included in the refinement: 0.1896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No