Information card for entry 4305165

Structure parameters

• Formula: C36 H58 Cl5 N8 O17
• Calculated formula: C36 H58 Cl5 N8 O17
• SMILES: N12CC[NH2+]Cc3cccc(c3)CNCC[NH+](CCNCc3cccc(C[NH2+]CC1)c3)CCNCc1cccc(C[NH2+]CC2)c1.O.O.O.O.O.[Cl-].[Cl-].[Cl-].O.O.O.O.O.O.O.O.O.O.[Cl-].[Cl-].O.O
• Title of publication: Spherical versus Linear Anion Encapsulation in the Cavity of a Protonated Azacryptand
• Authors of publication: I. Ravikumar; P. S. Lakshminarayanan; E. Suresh; Pradyut Ghosh
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 7992 - 7999
• a: 22.808 ± 0.0007 Å
• b: 22.808 ± 0.0007 Å
• c: 22.808 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11864.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 198
• Hermann-Mauguin space group symbol: P 21 3
• Hall space group symbol: P 2ac 2ab 3
• Residual factor for all reflections: 0.0896
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.1977
• Weighted residual factors for all reflections included in the refinement: 0.2053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No