Information card for entry 4513249

Structure parameters

• Formula: C36 H40 N10 Na O20 S4
• Calculated formula: C36 H40 N10 Na O20 S4
• SMILES: [O-]S(=O)(=O)c1cc2c(O)c(Cc3c(O)c(Cc4c(c(Cc5c([O-])c(C2)cc(S(=O)(=O)[O-])c5)cc(S(=O)(=O)[O-])c4)O)cc(S(=O)(=O)[O-])c3)c1.[Na+].O.c1cc(C[NH3+])ncc1.[NH2+]=C(NN)N.[NH2+]=C(NN)N.O.O.O
• 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: 11.73 ± 0.0005 Å
• b: 30.0399 ± 0.0011 Å
• c: 14.0781 ± 0.0007 Å
• α: 90°
• β: 95.903 ± 0.004°
• γ: 90°
• Cell volume: 4934.4 ± 0.4 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: 0.1489
• Residual factor for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections: 0.1455
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No