Information card for entry 4123797

Structure parameters

• Formula: C36 H20 Br2
• Calculated formula: C36 H20 Br2
• SMILES: Brc1c2c3c(cc(c2c2c(c1)cccc2)c1cc2ccccc2c2c(Br)cc4ccccc4c12)cccc3
• Title of publication: Toward cove-edged low band gap graphene nanoribbons.
• Authors of publication: Liu, Junzhi; Li, Bo-Wei; Tan, Yuan-Zhi; Giannakopoulos, Angelos; Sanchez-Sanchez, Carlos; Beljonne, David; Ruffieux, Pascal; Fasel, Roman; Feng, Xinliang; Müllen, Klaus
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 18
• Pages of publication: 6097 - 6103
• a: 9.1841 ± 0.0007 Å
• b: 12.3092 ± 0.0009 Å
• c: 12.8385 ± 0.0009 Å
• α: 66.599 ± 0.005°
• β: 74.656 ± 0.006°
• γ: 70.773 ± 0.005°
• Cell volume: 1242.61 ± 0.17 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No