Information card for entry 7113344

Structure parameters

• Formula: C41 H56 N6 O3 S
• Calculated formula: C41 H56 N6 O3 S
• Title of publication: Anion binding vs. deprotonation in colorimetric pyrrolylamidothiourea based anion sensors.
• Authors of publication: Evans, Louise S.; Gale, Philip A.; Light, Mark E.; Quesada, Roberto
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2006
• Journal issue: 9
• Pages of publication: 965 - 967
• a: 22.9059 ± 0.0019 Å
• b: 8.5806 ± 0.0007 Å
• c: 40.738 ± 0.003 Å
• α: 90°
• β: 93.308 ± 0.002°
• γ: 90°
• Cell volume: 7993.6 ± 1.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1344
• Residual factor for significantly intense reflections: 0.0901
• Weighted residual factors for significantly intense reflections: 0.2368
• Weighted residual factors for all reflections included in the refinement: 0.2735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.6814 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No