Information card for entry 7220515

Structure parameters

• Common name: C-propylpyrogallol[4]arene
• Formula: C72 H94 N2 O19
• Calculated formula: C72 H94 N2 O19
• Title of publication: Establishing trends based on solvent system changes in cocrystals containing pyrogallol[4]arenes and fluorescent probes rhodamine B and pyronin Y
• Authors of publication: Pfeiffer, Constance R.; Fowler, Drew A.; Atwood, Jerry L.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 24
• Pages of publication: 4475
• a: 12.407 ± 0.003 Å
• b: 15.969 ± 0.003 Å
• c: 18.498 ± 0.004 Å
• α: 79.532 ± 0.003°
• β: 71.722 ± 0.003°
• γ: 80.076 ± 0.003°
• Cell volume: 3395.9 ± 1.3 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: 0.1579
• Residual factor for significantly intense reflections: 0.0834
• Weighted residual factors for significantly intense reflections: 0.2403
• Weighted residual factors for all reflections included in the refinement: 0.3073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No