Information card for entry 4513247

Structure parameters

• Formula: C36 H56 N10 O22 S4
• Calculated formula: C36 H56 N10 O22 S4
• SMILES: S(=O)(=O)([O-])c1cc2c(O)c(c1)Cc1c(O)c(cc(c1)S(=O)(=O)[O-])Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)C2.O.O.O.O.O.O.[NH3+]Cc1[nH+]cccc1.N(N)C(=[NH2+])N.N(N)C(=[NH2+])N
• 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: 12.5102 ± 0.0005 Å
• b: 13.4656 ± 0.0005 Å
• c: 15.4021 ± 0.0006 Å
• α: 65.072 ± 0.004°
• β: 80.169 ± 0.003°
• γ: 83.094 ± 0.003°
• Cell volume: 2314.94 ± 0.17 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: 0.0642
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for all reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.0554
• Weighted residual factors for all reflections included in the refinement: 0.0554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No