Information card for entry 7152419

Structure parameters

• Formula: C49 H51 F3 N12 O10 S3
• Calculated formula: C49 H51 F3 N12 O10 S3
• Title of publication: A chemosensor for dihydrogenphosphate based on an oxoazamacrocycle possessing three thiourea arms.
• Authors of publication: Aldrey, Anxela; Macías, Alejandro; Bastida, Rufina; Zaragoza, Guillermo; Rama, Gustavo; López, Miguel Vázquez
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 28
• Pages of publication: 5379 - 5384
• a: 10.6022 ± 0.0007 Å
• b: 13.4737 ± 0.001 Å
• c: 18.5141 ± 0.0014 Å
• α: 79.826 ± 0.004°
• β: 84.575 ± 0.004°
• γ: 89.938 ± 0.004°
• Cell volume: 2591.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1072
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No