Information card for entry 4131687

Structure parameters

• Formula: C20 H14 O2
• Calculated formula: C20 H14 O2
• SMILES: O=C(C)c1ccc(C#CC#Cc2ccc(C(=O)C)cc2)cc1
• Title of publication: Synthesis of N = 8 Armchair Graphene Nanoribbons from Four Distinct Polydiacetylenes.
• Authors of publication: Jordan, Robert S.; Li, Yolanda L.; Lin, Cheng-Wei; McCurdy, Ryan D.; Lin, Janice B.; Brosmer, Jonathan L.; Marsh, Kristofer L.; Khan, Saeed I.; Houk, K. N.; Kaner, Richard B.; Rubin, Yves
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 44
• Pages of publication: 15878 - 15890
• a: 5.385 ± 0.0001 Å
• b: 4.9432 ± 0.0001 Å
• c: 27.2148 ± 0.0007 Å
• α: 90°
• β: 90.2187 ± 0.0016°
• γ: 90°
• Cell volume: 724.43 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0374
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No