Information card for entry 4511988

Structure parameters

• Formula: C32 H37 N7 O10
• Calculated formula: C32 H37 N7 O10
• SMILES: O.c1(ccc(cc1)C(=O)Nc1c2cccc1OCC(=O)NCCCCNC(=O)c1cccc(C(=O)NCCCCNC(=O)CO2)n1)N(=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: 16.55 ± 0.0005 Å
• b: 9.215 ± 0.0003 Å
• c: 25.111 ± 0.0008 Å
• α: 90°
• β: 121.388 ± 0.002°
• γ: 90°
• Cell volume: 3269.21 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1276
• Residual factor for significantly intense reflections: 0.0784
• Weighted residual factors for significantly intense reflections: 0.1533
• Weighted residual factors for all reflections included in the refinement: 0.1713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No