Information card for entry 7115927

Structure parameters

• Formula: C28 H48 N8 O14 S4
• Calculated formula: C28 H48 N8 O14 S4
• SMILES: c12c(S(=O)(=O)[O-])cc(c3c1c1c(c(S(=O)(=O)[O-])cc(c1cc2)S(=O)(=O)[O-])cc3)S(=O)(=O)[O-].C(=[NH2+])(N)N.C(CCCCCCCCC[NH3+])[NH3+].O.C(=[NH2+])(N)N.O
• 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: 9.7336 ± 0.0008 Å
• b: 9.7556 ± 0.0008 Å
• c: 10.194 ± 0.0007 Å
• α: 95.207 ± 0.006°
• β: 95.926 ± 0.006°
• γ: 95.224 ± 0.007°
• Cell volume: 953.91 ± 0.13 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: 0.0426
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for all reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0299
• Weighted residual factors for all reflections included in the refinement: 0.0299
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No