Information card for entry 7053660

Structure parameters

• Formula: C345.28 H450.21 N4 O74.72
• Calculated formula: C349.85 H452.61 N4 O75.46
• Title of publication: Spectroscopic investigations of pyrene butanol encapsulated in C-hexylpyrogallol[4]arene nanocapsules
• Authors of publication: Whetstine, Jena L.; Kline, Katrina K.; Fowler, Drew A.; Ragan, Cheryl M.; Barnes, Charles L.; Atwood, Jerry L.; Tucker, Sheryl A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2010
• Journal volume: 34
• Journal issue: 11
• Pages of publication: 2587
• a: 19.5278 ± 0.0006 Å
• b: 22.6384 ± 0.0007 Å
• c: 23.5862 ± 0.0007 Å
• α: 69.145 ± 0.002°
• β: 69.485 ± 0.002°
• γ: 71.748 ± 0.002°
• Cell volume: 8911.8 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2532
• Residual factor for significantly intense reflections: 0.181
• Weighted residual factors for significantly intense reflections: 0.4634
• Weighted residual factors for all reflections included in the refinement: 0.5175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.815
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No