Information card for entry 7234855

Structure parameters

• Formula: C144 H258 Ce4 N8 O133 S16
• Calculated formula: C144 H180 Ce4 N8 O133 S16
• Title of publication: Influence of ortho- and meta-substituted N-heterocyclic dications towards the self-assembly of p-sulfonatocalix[4]arene
• Authors of publication: Loh, Sze Le; Sobolev, Alexandre N.; Lim, Siew Huah; Ling, Irene
• Journal of publication: CrystEngComm
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 1
• Pages of publication: 52 - 60
• a: 14.9999 ± 0.0003 Å
• b: 17.5274 ± 0.0004 Å
• c: 21.1206 ± 0.0004 Å
• α: 100.434 ± 0.002°
• β: 96.481 ± 0.002°
• γ: 98.621 ± 0.002°
• Cell volume: 5343 ± 0.2 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: 0.1536
• Residual factor for significantly intense reflections: 0.1066
• Weighted residual factors for significantly intense reflections: 0.2585
• Weighted residual factors for all reflections included in the refinement: 0.2932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No