Information card for entry 4511986

Structure parameters

• Formula: C32 H43 N7 O13
• Calculated formula: C32 H43 N7 O13
• SMILES: O=N(=O)c1ccc(cc1)C(=O)Nc1c2OCC(=O)NCCCCNC(=O)c3nc(C(=O)NCCCCNC(=O)COc1ccc2)ccc3.O.O.O.O
• Title of publication: Trapping of Octameric Water Cluster by the Neutral Unclosed Cryptand Environment
• Authors of publication: Dąbrowa, Kajetan; Ceborska, Magdalena; Jurczak, Janusz
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 4906
• a: 9.6293 ± 0.0004 Å
• b: 10.586 ± 0.0004 Å
• c: 18.162 ± 0.0007 Å
• α: 79.251 ± 0.003°
• β: 74.914 ± 0.003°
• γ: 80.515 ± 0.003°
• Cell volume: 1742.95 ± 0.12 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: 0.078
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No