Information card for entry 7201885

Structure parameters

• Formula: C36 H62 Cl2 N8 O11
• Calculated formula: C36 H62 Cl2 N8 O11
• SMILES: C1CNCc2ccc(cc2)C[NH2+]CCN2CCNCc3ccc(C[NH2+]CCN1CCNCc1ccc(cc1)CNCC2)cc3.O.O.O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Unusual pH value dependent encapsulation and release of water‒methanol binary guests by a cryptand host
• Authors of publication: Yang, Li-Zi; Jiang, Long; Feng, Xiao-Long; Lu, Tong-Bu
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 649
• a: 16.553 ± 0.002 Å
• b: 15.1396 ± 0.0018 Å
• c: 17.253 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4323.7 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1135
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1442
• Weighted residual factors for all reflections included in the refinement: 0.1736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No