Information card for entry 7152418

Structure parameters

• Formula: C51 H57 N15 O11 S3
• Calculated formula: C51 H57 N15 O11 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: 12.535 ± 0.004 Å
• b: 14.086 ± 0.005 Å
• c: 16.533 ± 0.006 Å
• α: 95.902 ± 0.014°
• β: 105.791 ± 0.013°
• γ: 91.983 ± 0.013°
• Cell volume: 2788.2 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1516
• Residual factor for significantly intense reflections: 0.1011
• Weighted residual factors for significantly intense reflections: 0.2647
• Weighted residual factors for all reflections included in the refinement: 0.2891
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No