Information card for entry 4120236

Structure parameters

• Common name: C8-NDTI
• Formula: C34 H38 N2 O4 S2
• Calculated formula: C34 H38 N2 O4 S2
• Title of publication: Naphthodithiophenediimide (NDTI): Synthesis, Structure, and Applications
• Authors of publication: Yuta Fukutomi; Masahiro Nakano; Jian-Yong Hu; Itaru Osaka; Kazuo Takimiya
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 11445 - 11448
• a: 16.91 ± 0.02 Å
• b: 5.089 ± 0.006 Å
• c: 18.16 ± 0.02 Å
• α: 90°
• β: 108.224 ± 0.017°
• γ: 90°
• Cell volume: 1484 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1838
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1715
• Weighted residual factors for all reflections included in the refinement: 0.2246
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No