Information card for entry 1561587

Structure parameters

• Formula: C21 H20
• Calculated formula: C21 H20
• SMILES: c12c3c(ccc1ccc(c2c1c(ccc(c31)CC)C)C)C
• Title of publication: "Broken-hearted" carbon bowl <i>via</i> electron shuttle reaction: energetics and electron coupling.
• Authors of publication: Leith, Gabrielle A.; Rice, Allison M.; Yarbrough, Brandon J.; Kittikhunnatham, Preecha; Mathur, Abhijai; Morris, Nicholas A.; Francis, Megan J.; Berseneva, Anna A.; Dhull, Poonam; Adams, Richard D.; Bobo, M. Victoria; Vannucci, Aaron A.; Smith, Mark D.; Garashchuk, Sophya; Shustova, Natalia B.
• Journal of publication: Chemical science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 19
• Pages of publication: 6600 - 6606
• a: 9.8601 ± 0.0004 Å
• b: 9.0281 ± 0.0004 Å
• c: 16.8983 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1504.25 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No