Information card for entry 4033606

Structure parameters

• Formula: C49 H30 O
• Calculated formula: C49 H30 O
• SMILES: C1(c2cccc3c2c2c4c5c3cccc5c(cc4c(c3cc(cc1c23)c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)O
• Title of publication: Benzo[<i>cd</i>]triangulene: A Spin 1/2 Graphene Fragment.
• Authors of publication: Ravat, Prince; Blacque, Olivier; Juríček, Michal
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 12.6312 ± 0.0003 Å
• b: 15.7637 ± 0.0004 Å
• c: 16.8507 ± 0.0005 Å
• α: 90°
• β: 107.622 ± 0.003°
• γ: 90°
• Cell volume: 3197.77 ± 0.16 ų
• Cell temperature: 160 ± 0.1 K
• Ambient diffraction temperature: 160 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No