Information card for entry 7224922

Structure parameters

• Formula: C89.9 H138.6 F6.6 N2 O9.2
• Calculated formula: C89.9 H138.6 F6.6 N2 O9.2
• Title of publication: Encapsulation of biogenic polyamines by carboxylcalix[5]arenes: when solid-state design beats recognition in solution
• Authors of publication: Brancatelli, Giovanna; Gattuso, Giuseppe; Geremia, Silvano; Manganaro, Nadia; Notti, Anna; Pappalardo, Sebastiano; Parisi, Melchiorre F.; Pisagatti, Ilenia
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 26
• Pages of publication: 5012
• a: 23.22 ± 0.001 Å
• b: 24.47 ± 0.02 Å
• c: 32.46 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 18444 ± 15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P c a n
• Hall space group symbol: -P 2n 2c
• Residual factor for all reflections: 0.1831
• Residual factor for significantly intense reflections: 0.1298
• Weighted residual factors for significantly intense reflections: 0.3666
• Weighted residual factors for all reflections included in the refinement: 0.4113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.437
• Diffraction radiation wavelength: 0.7 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No