Information card for entry 7115928

Structure parameters

• Formula: C29 H50 N8 O14 S4
• Calculated formula: C29 H50 N8 O14 S4
• Title of publication: Progressive compression of 1,omega-diammonium-alkanes inside a rigid crystalline molecular cage
• Authors of publication: Dan Dumitrescu; Yves-Marie Legrand; Eddy Petit; Arie van der Lee; Mihail Barboiu
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 14086
• a: 9.8126 ± 0.0004 Å
• b: 10.2605 ± 0.0004 Å
• c: 19.4731 ± 0.0007 Å
• α: 96.737 ± 0.003°
• β: 95.763 ± 0.003°
• γ: 94.085 ± 0.003°
• Cell volume: 1930.37 ± 0.13 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 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: 0.0587
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for all reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.0489
• Weighted residual factors for all reflections included in the refinement: 0.0489
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9891
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No