Information card for entry 4126560

Structure parameters

• Chemical name: BJE_V_31
• Formula: C36 H42 N2 O2 S2
• Calculated formula: C36 H41.33 N2 O2 S2
• Title of publication: Naphthalene Bis(4,8-diamino-1,5-dicarboxyl)amide Building Block for Semiconducting Polymers.
• Authors of publication: Eckstein, Brian J.; Melkonyan, Ferdinand S.; Manley, Eric F.; Fabiano, Simone; Mouat, Aidan R.; Chen, Lin X.; Facchetti, Antonio; Marks, Tobin J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 16.04 ± 0.003 Å
• b: 5.2797 ± 0.0011 Å
• c: 19.767 ± 0.004 Å
• α: 90°
• β: 112.38 ± 0.03°
• γ: 90°
• Cell volume: 1547.9 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1159
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.1946
• Weighted residual factors for all reflections included in the refinement: 0.2322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No