Information card for entry 4026819

Structure parameters

• Formula: C26 H28
• Calculated formula: C26 H28
• SMILES: C1CCCCCCCCCc2ccc3ccc4c1ccc1ccc2c3c41
• Title of publication: Synthesis, Crystal Structure, and Resolution of [10](1,6)Pyrenophane: An Inherently Chiral [n]Cyclophane
• Authors of publication: Yixi Yang; Michael R. Mannion; Louise N. Dawe; Christina M. Kraml; Robert A. Pascal; Graham J. Bodwell
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 57 - 67
• a: 7.3519 ± 0.0019 Å
• b: 10.559 ± 0.003 Å
• c: 12.901 ± 0.003 Å
• α: 73.766 ± 0.016°
• β: 73.458 ± 0.017°
• γ: 80.23 ± 0.02°
• Cell volume: 917.3 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1559
• Weighted residual factors for all reflections included in the refinement: 0.1655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No