Information card for entry 7150967

Structure parameters

• Formula: C27 H35 N9 O9 S5
• Calculated formula: C27 H35 N9 O9 S5
• Title of publication: Colorimetric sensing of anions in aqueous solution using a charge neutral, cleft-like, amidothiourea receptor: tilting the balance between hydrogen bonding and deprotonation in anion recognition
• Authors of publication: Duke, Rebecca M.; O'Brien, John E.; McCabe, Thomas; Gunnlaugsson, Thorfinnur
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 22
• Pages of publication: 4089 - 4092
• a: 14.495 ± 0.003 Å
• b: 15.945 ± 0.004 Å
• c: 17.142 ± 0.004 Å
• α: 87.527 ± 0.006°
• β: 68.186 ± 0.004°
• γ: 81.798 ± 0.006°
• Cell volume: 3640.4 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.067
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.1534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No