Information card for entry 7226971

Structure parameters

• Formula: C388 H375 N46 O112 S16
• Calculated formula: C388 H327 N46 O112 S16
• Title of publication: Pseudopolymorphs ‒ a variety of self-organization of para-sulphonato-calix[8]arene and phenanthroline in the solid state
• Authors of publication: Leśniewska, Barbara; Coleman, Anthony W.; Tauran, Yannick; Perret, Florent; Suwińska, Kinga
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 46
• Pages of publication: 8858
• a: 14.8749 ± 0.0004 Å
• b: 20.9698 ± 0.0008 Å
• c: 30.2225 ± 0.0009 Å
• α: 97.318 ± 0.003°
• β: 99.924 ± 0.002°
• γ: 95.529 ± 0.003°
• Cell volume: 9142.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0978
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.246
• Weighted residual factors for all reflections included in the refinement: 0.2607
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No