Information card for entry 4109288

Structure parameters

• Formula: C32 H42 N6 O
• Calculated formula: C32 H42 N6 O
• SMILES: c1(c(c(c(c(c1CC)C/N=C/c1[nH]ccc1)CC)C/N=C/c1[nH]ccc1)CC)C/N=C/c1[nH]ccc1.OCC
• Title of publication: Pyrrolic Tripodal Receptors Effectively Recognizing Monosaccharides. Affinity Assessment through a Generalized Binding Descriptor
• Authors of publication: Cristina Nativi; Martina Cacciarini; Oscar Francesconi; Alberto Vacca; Gloriano Moneti; Andrea Ienco; Stefano Roelens
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 4377 - 4385
• a: 22.158 ± 0.007 Å
• b: 14.303 ± 0.003 Å
• c: 23.344 ± 0.005 Å
• α: 90°
• β: 125.02 ± 0.02°
• γ: 90°
• Cell volume: 6059 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1708
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No