Information card for entry 1518542

Structure parameters

• Formula: C28.7552 H49.5104 N8 O14 S4
• Calculated formula: C28.7554 H49.5104 N8 O14 S4
• Title of publication: Adaptive binding and selection of compressed 1,ω-diammonium-alkanes via molecular encapsulation in water
• Authors of publication: Dumitrescu, Dan; Legrand, Yves-Marie; Petit, Eddy; van der Lee, Arie; Barboiu, Mihail
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 3
• Pages of publication: 2079
• a: 9.7673 ± 0.0003 Å
• b: 9.8143 ± 0.0003 Å
• c: 10.2046 ± 0.0004 Å
• α: 94.88 ± 0.003°
• β: 96.822 ± 0.003°
• γ: 95.184 ± 0.003°
• Cell volume: 962.76 ± 0.06 ų
• Cell temperature: 175 K
• Ambient diffraction temperature: 175 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: 0.0675
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9213
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No