Information card for entry 7218212

Structure parameters

• Common name: C-methylpyrogallol[4]arene with 1-(2-pyridylazo)-2-napthol
• Formula: C78 H71 N9 O17
• Calculated formula: C78 H69 N9 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: 22.95 ± 0.004 Å
• b: 34.573 ± 0.005 Å
• c: 17.549 ± 0.005 Å
• α: 90°
• β: 104.677 ± 0.002°
• γ: 90°
• Cell volume: 13470 ± 5 ų
• Cell temperature: 173 ± 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: 0.1572
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.162
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No