Information card for entry 2210764

Structure parameters

• Common name: monoprotonated [2.2.2]cryptand picrate monohydrate
• Chemical name: 4,7,13,16,21,24-hexaoxa-1-azonia-10-azabicyclo[8.8.8]hexacosane picrate monohydrate
• Formula: C24 H41 N5 O14
• Calculated formula: C24 H41 N5 O14
• SMILES: [O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O.O1CC[NH+]2CCOCCOCCN(CCOCC1)CCOCCOCC2.O
• Title of publication: Monoprotonated [2.2.2]cryptand picrate monohydrate
• Authors of publication: Refat, Moamen S.; Gotoh, Kazuma; Ishida, Hiroyuki
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4407 - o4409
• a: 9.2633 ± 0.0003 Å
• b: 19.2661 ± 0.0006 Å
• c: 16.3624 ± 0.0005 Å
• α: 90°
• β: 94.8805 ± 0.0011°
• γ: 90°
• Cell volume: 2909.57 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1029
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes