Information card for entry 4511987

Structure parameters

• Formula: C32 H43 N7 O13
• Calculated formula: C32 H43 N7 O13
• SMILES: O=C(c1ccc(cc1)N(=O)=O)Nc1c2cccc1OCC(=O)NCCCCNC(=O)c1cccc(C(=O)NCCCCNC(=O)CO2)n1.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: 9.8071 ± 0.0012 Å
• b: 10.691 ± 0.002 Å
• c: 18.124 ± 0.002 Å
• α: 79.07 ± 0.014°
• β: 74.952 ± 0.011°
• γ: 80.468 ± 0.013°
• Cell volume: 1788.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0989
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1794
• Weighted residual factors for all reflections included in the refinement: 0.2355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No