Information card for entry 7158589

Structure parameters

• Chemical name: 5,8,11-trimesityl-cyclopenta[1,2-c:4,3-c']difluorene radical
• Formula: C54.75 H45.75 Cl2.25
• Calculated formula: C54.7505 H45.7505 Cl2.2515
• Title of publication: Cyclopenta-fused polyaromatic hydrocarbons: synthesis and characterisation of a stable, carbon-centred helical radical
• Authors of publication: Herzog, Stefan; Hinz, Alexander; Breher, Frank; Podlech, Joachim
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 20.25 ± 0.0007 Å
• b: 25.6491 ± 0.0008 Å
• c: 17.0445 ± 0.0006 Å
• α: 90°
• β: 105.088 ± 0.003°
• γ: 90°
• Cell volume: 8547.6 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.1428
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.1575
• Weighted residual factors for all reflections included in the refinement: 0.1987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No