Information card for entry 7111930

Structure parameters

• Chemical name: Bisdibenzo[1,10-6,7]fluorantheno[2,3-b:2',3'-n]tetraphenylene
• Formula: C60 H28
• Calculated formula: C60 H28
• SMILES: c12c3c4c5c1c1ccc5ccc4ccc3ccc2c2c1cc1c(c2)c2ccccc2c2cc3c4c5c6c7c8c5c(ccc8ccc7ccc6cc4)c3cc2c2c1cccc2
• Title of publication: An unsolvated buckycatcher and its first dianion
• Authors of publication: Alexander V. Zabula; Yulia V. Sevryugina; Sarah N. Spisak; Lesya Kobryn; Renata Sygula; Andrzej Sygula; Marina A. Petrukhina
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 2657
• a: 9.8507 ± 0.0003 Å
• b: 14.1479 ± 0.0004 Å
• c: 15.1646 ± 0.0004 Å
• α: 105.607 ± 0.001°
• β: 102.809 ± 0.001°
• γ: 110.367 ± 0.001°
• Cell volume: 1788.1 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0424
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No