Information card for entry 7218424

Structure parameters

• Formula: C112 H142 Cl4 N8 O44 S4
• Calculated formula: C112 H141.82 Cl4 N8 O43.85 S4
• Title of publication: Factors driving the self-assembling of water-soluble calix[4]arene and gemini guests: a combined solution, computational and solid-state study
• Authors of publication: Bonaccorso, Carmela; Brancatelli, Giovanna; Forte, Giuseppe; Arena, Giuseppe; Geremia, Silvano; Sciotto, Domenico; Sgarlata, Carmelo
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 15.4765 ± 0.0002 Å
• b: 18.1323 ± 0.0003 Å
• c: 23.5934 ± 0.0001 Å
• α: 100.475 ± 0.004°
• β: 98.972 ± 0.003°
• γ: 98.56 ± 0.01°
• Cell volume: 6323 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0872
• Weighted residual factors for significantly intense reflections: 0.2211
• Weighted residual factors for all reflections included in the refinement: 0.2235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.7 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No