Information card for entry 4511443

Structure parameters

• Formula: C54 H65 N17 O22
• Calculated formula: C54 H65 N17 O22
• SMILES: [O-]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O.O=N(=O)c1cc(N(=O)=O)c([O-])c(c1)N(=O)=O.N1Cc2ccc(cc2)CNCC[NH+]2CCNCc3ccc(C[NH2+]CCN(CC1)CC[NH2+]Cc1ccc(CNCC2)cc1)cc3.[O-]c1c(N(=O)=O)cc(cc1N(=O)=O)N(=O)=O.O
• Title of publication: Recognition of Water−Acetonitrile−Water Cluster in a Tetraprotonated Picrate Salt of Octaaminocryptand
• Authors of publication: Ravikumar, I.; Lakshminarayanan, P. S.; Suresh, Eringathodi; Ghosh, Pradyut
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 2630
• a: 12.9979 ± 0.0011 Å
• b: 16.3568 ± 0.0013 Å
• c: 17.6387 ± 0.0015 Å
• α: 100.161 ± 0.002°
• β: 108.258 ± 0.002°
• γ: 111.232 ± 0.002°
• Cell volume: 3136.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1177
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.1792
• Weighted residual factors for all reflections included in the refinement: 0.2079
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No