Information card for entry 4126960

Structure parameters

• Common name: RAD_OChevron
• Chemical name: SVK3_171
• Formula: C42 H24 Br2 O
• Calculated formula: C42 H24 Br2 O
• SMILES: c12cccc(c1c1ccccc1o2)c1c(c2c3cc(ccc3c3ccc(cc3c2c(c1)c1ccccc1)Br)Br)c1ccccc1
• Title of publication: Orbitally Matched Edge-Doping in Graphene Nanoribbons.
• Authors of publication: Durr, Rebecca A.; Haberer, Danny; Lee, Yea-Lee; Blackwell, Raymond; Kalayjian, Alin Miksi; Marangoni, Tomas; Ihm, Jisoon; Louie, Steven G.; Fischer, Felix R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• a: 7.8289 ± 0.0005 Å
• b: 24.8954 ± 0.0018 Å
• c: 31.81 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6199.9 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1384
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.1738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No