Information card for entry 4513248

Structure parameters

• Formula: C42 H51 N12 Na O16.5 S4
• Calculated formula: C42 H51 N12 Na O16.5 S4
• SMILES: c1(cc2c(c(c1)Cc1c(c(cc(c1)S(=O)(=O)[O-])Cc1c(c(cc(c1)S(=O)(=O)[O-])Cc1c(c(C2)cc(c1)S(=O)(=O)[O-])O)O)O)[O-])S(=O)(=O)[O-].C(c1ccccn1)[NH3+].[Na+].O.C(c1ccccn1)[NH3+].C(=[NH2+])(NN)N.C(=[NH2+])(N)NN
• Title of publication: Crystallization-Driven Multicomponent Encapsulation of Coulombically Repulsive Guests
• Authors of publication: Barboiu, Mihail; Dumitrescu, Dan; Petit, Eddy; Legrand, Yves-Marie; van der Lee, Arie
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 7
• Pages of publication: 3525
• a: 16.6234 ± 0.0009 Å
• b: 14.1631 ± 0.0008 Å
• c: 20.9416 ± 0.0011 Å
• α: 90°
• β: 102.545 ± 0.005°
• γ: 90°
• Cell volume: 4812.8 ± 0.5 ų
• Cell temperature: 175 K
• Ambient diffraction temperature: 175 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1225
• Residual factor for significantly intense reflections: 0.082
• Weighted residual factors for all reflections: 0.1217
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0444
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No