Information card for entry 4115806

Structure parameters

• Formula: C18 H26 O4
• Calculated formula: C18 H26 O4
• SMILES: O1[C@]2(CCC[C@](C2)(C21C1CC3CC(C1)CC2C3)C(=O)O)CO.O1[C@@]2(CCC[C@@](C2)(C21C1CC3CC(C1)CC2C3)C(=O)O)CO
• Title of publication: Tubular Hydrogen-Bonded Networks Sustained by Water Molecules
• Authors of publication: Héctor Carrasco; Concepción Foces-Foces; Cirilo Pérez; Matías L. Rodríguez; Julio D. Martín
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 11970 - 11981
• a: 35.256 ± 0.011 Å
• b: 8.899 ± 0.003 Å
• c: 23.52 ± 0.006 Å
• α: 90°
• β: 112.33 ± 0.02°
• γ: 90°
• Cell volume: 6826 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2633
• Residual factor for significantly intense reflections: 0.1561
• Weighted residual factors for significantly intense reflections: 0.4266
• Weighted residual factors for all reflections included in the refinement: 0.4611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.212
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No