Information card for entry 4305163

Structure parameters

• Formula: C38 H60 N8 O6
• Calculated formula: C38 H60 N8 O6
• SMILES: C1C[NH2+]Cc2cccc(c2)CNCCN2CC[NH2+]Cc3cccc(CNCCN1CC[NH2+]Cc1cccc(c1)CNCC2)c3.C(=O)([O-])[O-].C(=O)([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: 8.9953 ± 0.0004 Å
• b: 8.9953 ± 0.0004 Å
• c: 27.457 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1924 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1531
• Weighted residual factors for all reflections included in the refinement: 0.1718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No