Information card for entry 4126559

Structure parameters

• Chemical name: C36H42N2O2S2
• Formula: C36 H42.5 N2 O2 S2
• Calculated formula: C36 H42 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: 10.658 ± 0.002 Å
• b: 17.786 ± 0.004 Å
• c: 17.91 ± 0.004 Å
• α: 85.5 ± 0.03°
• β: 86.97 ± 0.03°
• γ: 74.4 ± 0.03°
• Cell volume: 3258.1 ± 1.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1296
• Residual factor for significantly intense reflections: 0.0815
• Weighted residual factors for significantly intense reflections: 0.2253
• Weighted residual factors for all reflections included in the refinement: 0.264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No