Information card for entry 7218426

Structure parameters

• Formula: C20 H28 Cl2 N2 O4.5
• Calculated formula: C20 H28 Cl2 N2 O4.5
• 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: 14.29 ± 0.001 Å
• b: 30.628 ± 0.002 Å
• c: 10.624 ± 0.002 Å
• α: 90°
• β: 90.29 ± 0.03°
• γ: 90°
• Cell volume: 4649.8 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1207
• Residual factor for significantly intense reflections: 0.0798
• Weighted residual factors for significantly intense reflections: 0.2089
• Weighted residual factors for all reflections included in the refinement: 0.2436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.7 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No