Information card for entry 4103286

Structure parameters

• Formula: C34 H44 N12 O12 S6
• Calculated formula: C34 H44 N12 O12 S6
• Title of publication: Controlled Orientation of Polyconjugated Guest Molecules in Tunable Host Cavities
• Authors of publication: Airon C. Soegiarto; Angiolina Comotti; Michael D. Ward
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 14603 - 14616
• a: 7.1367 ± 0.0006 Å
• b: 12.4838 ± 0.001 Å
• c: 12.6842 ± 0.0011 Å
• α: 83.869 ± 0.002°
• β: 77.676 ± 0.002°
• γ: 85.366 ± 0.002°
• Cell volume: 1095.76 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.4428 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No