Information card for entry 1561583

Structure parameters

• Formula: C52 H28 N4
• Calculated formula: C52 H28 N4
• 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: 10.5126 ± 0.0012 Å
• b: 13.2993 ± 0.0015 Å
• c: 13.3298 ± 0.0015 Å
• α: 88.442 ± 0.003°
• β: 84.692 ± 0.003°
• γ: 69.641 ± 0.003°
• Cell volume: 1739.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1261
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No