Information card for entry 4131118

Structure parameters

• Formula: C148 H148 Cl4 N14
• Calculated formula: C148 H148 Cl4 N14
• Title of publication: Extreme Stabilization and Redox Switching of Organic Anions and Radical Anions by Large-Cavity, CH Hydrogen-Bonding Cyanostar Macrocycles.
• Authors of publication: Benson, Christopher R.; Fatila, Elisabeth M.; Lee, Semin; Marzo, Matthew G.; Pink, Maren; Mills, Michelle B.; Preuss, Kathryn E.; Flood, Amar H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 45
• Pages of publication: 15057 - 15065
• a: 13.9614 ± 0.0004 Å
• b: 15.5727 ± 0.0005 Å
• c: 18.4333 ± 0.0006 Å
• α: 79.5333 ± 0.0016°
• β: 74.5056 ± 0.0016°
• γ: 82.7214 ± 0.0017°
• Cell volume: 3784.8 ± 0.2 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 ± 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: 0.1776
• Residual factor for significantly intense reflections: 0.1507
• Weighted residual factors for significantly intense reflections: 0.4617
• Weighted residual factors for all reflections included in the refinement: 0.4845
• Goodness-of-fit parameter for all reflections included in the refinement: 2.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No