Information card for entry 1518540

Structure parameters

• Formula: C18 H33 N2 O8 S2
• Calculated formula: C18 H33 N2 O8 S2
• 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: 7.8956 ± 0.0004 Å
• b: 9.6557 ± 0.0003 Å
• c: 14.916 ± 0.0006 Å
• α: 77.311 ± 0.003°
• β: 81.835 ± 0.004°
• γ: 86.214 ± 0.003°
• Cell volume: 1097.43 ± 0.08 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: 0.0528
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for all reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.0461
• Weighted residual factors for all reflections included in the refinement: 0.0461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0815
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No