Information card for entry 7115930

Structure parameters

• Formula: C30 H52 N8 O14 S4
• Calculated formula: C30 H52 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: 9.7985 ± 0.0003 Å
• b: 9.8928 ± 0.0003 Å
• c: 10.2589 ± 0.0004 Å
• α: 94.489 ± 0.003°
• β: 97.927 ± 0.003°
• γ: 95.09 ± 0.003°
• Cell volume: 976.92 ± 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: 0.047
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for all reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.0494
• Weighted residual factors for all reflections included in the refinement: 0.0494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0533
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No