Information card for entry 4126959

Structure parameters

• Common name: 2RAD72
• Chemical name: fischer05
• Formula: C49 H32 Br2 S
• Calculated formula: C49 H32 Br2 S
• SMILES: c1c(c2c3cc(ccc3c3ccc(cc3c2c(c1c1cccc2c1c1c(cccc1)s2)c1ccccc1)Br)Br)c1ccccc1.c1(ccccc1)C
• 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: 7.0949 ± 0.0004 Å
• b: 16.1951 ± 0.0009 Å
• c: 16.9526 ± 0.0009 Å
• α: 104.009 ± 0.003°
• β: 92.325 ± 0.003°
• γ: 93.65 ± 0.003°
• Cell volume: 1882.97 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0706
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No