Information card for entry 2300670

Structure parameters

• Formula: C42 H28
• Calculated formula: C42 H28
• SMILES: c12c(c3ccccc3c(c1c(c1c(c2c2ccccc2)cccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Accurate high-resolution single-crystal diffraction data from a Pilatus3 X CdTe detector
• Authors of publication: Krause, Lennard; Tolborg, Kasper; Grønbech, Thomas Bjørn Egede; Sugimoto, Kunihisa; Iversen, Bo Brummerstedt; Overgaard, Jacob
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2020
• Journal volume: 53
• Journal issue: 3
• Pages of publication: 635
• a: 26.7958 ± 0.0018 Å
• b: 7.1586 ± 0.0005 Å
• c: 14.1598 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2716.1 ± 0.3 ų
• Cell temperature: 20 ± 2 K
• Number of distinct elements: 2
• Space group number: 64
• Hermann-Mauguin space group symbol: C m c e
• Hall space group symbol: -C 2ac 2
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections included in the refinement: 0.025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes