Information card for entry 2223332

Structure parameters

• Chemical name: 3,6,9,16,19,22-Hexaazatricyclo[22.2.2.2^11,14^]triaconta- 1(27),11(30),12,14(29),24(28),25-hexaene hexakis(<i>p</i>-toluenesulfonate) dihydrate
• Formula: C66 H90 N6 O20 S6
• Calculated formula: C66 H86 N6 O20 S6
• SMILES: C1C[NH2+]Cc2ccc(cc2)C[NH2+]CC[NH2+]CC[NH2+]Cc2ccc(C[NH2+]CC[NH2+]1)cc2.[O-]S(=O)(=O)c1ccc(cc1)C.[O-]S(=O)(=O)c1ccc(cc1)C.O=S(=O)([O-])c1ccc(cc1)C.O.O=S(=O)([O-])c1ccc(cc1)C.O=S(=O)([O-])c1ccc(cc1)C.O=S(=O)([O-])c1ccc(cc1)C.O
• Title of publication: 3,6,9,16,19,22-Hexaazatricyclo[22.2.2.2^11,14^]triaconta-1(27),11(30),12,14(29),24(28),25-hexaene hexakis(<i>p</i>-toluenesulfonate) dihydrate
• Authors of publication: Saeed, Musabbir A.; Thompson, Jameskia J.; Fronczek, Frank R.; Hossain, Md. Alamgir
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2405 - o2406
• a: 11.513 ± 0.003 Å
• b: 12.639 ± 0.005 Å
• c: 13.556 ± 0.006 Å
• α: 78.578 ± 0.016°
• β: 71.88 ± 0.02°
• γ: 89.3 ± 0.02°
• Cell volume: 1835 ± 1.2 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 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: 0.219
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes