Information card for entry 1561584

Structure parameters

• Formula: C28 H14 N4
• Calculated formula: C28 H14 N4
• SMILES: c1cc2cccc3c2c2c(cc3)cccc12.C1=CC(=C(C#N)C#N)C=CC1=C(C#N)C#N
• 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: 6.9885 ± 0.0003 Å
• b: 10.0688 ± 0.0004 Å
• c: 14.6611 ± 0.0005 Å
• α: 90°
• β: 103.589 ± 0.001°
• γ: 90°
• Cell volume: 1002.76 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No