Information card for entry 1554981

Structure parameters

• Formula: C70 H120 N14 O26 S8
• Calculated formula: C70 H120 N14 O26 S8
• SMILES: c1(cc(S(=O)(=O)[O-])c2ccc3c4c2c1ccc4c(cc3S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].C(=[NH2+])(NN)N.[NH3+]CCCCCCCCCCCC[NH3+].[NH3+]CCCCCCCCCCCC[NH3+].O.c1(cc(S(=O)(=O)[O-])c2ccc3c4c2c1ccc4c(cc3S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].C(=[NH2+])(NN)N.C(CCCCCCCCCCC[NH3+])[NH3+].O
• Title of publication: New "pyrene box" cages for adaptive guest conformations.
• Authors of publication: Dumitrescu, Dan; Dumitru, Florina; Legrand, Yves-Marie; Petit, Eddy; van der Lee, Arie; Barboiu, Mihail
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 9
• Pages of publication: 2178 - 2181
• a: 13.0106 ± 0.0005 Å
• b: 13.1402 ± 0.0006 Å
• c: 14.3888 ± 0.0007 Å
• α: 80.344 ± 0.004°
• β: 63.999 ± 0.004°
• γ: 78.993 ± 0.003°
• Cell volume: 2160.42 ± 0.18 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: 0.0605
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for all reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0683
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No