Information card for entry 7220500

Structure parameters

• Formula: C40 H48 N4 O3 S3
• Calculated formula: C40 H48 N4 O3 S3
• Title of publication: Tuning Optoelectronic Properties of core-Substituted Naphthalene Diimides by the Selective Conversion of Imides to Monothioimides
• Authors of publication: Sauve, Genevieve; Etheridge, Forrest S.; Fernando, Roshan; Golen, James A.; Rheingold, Arnold L.
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 17.309 ± 0.002 Å
• b: 7.7202 ± 0.001 Å
• c: 28.054 ± 0.003 Å
• α: 90°
• β: 95.289 ± 0.008°
• γ: 90°
• Cell volume: 3732.9 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.2125
• Residual factor for significantly intense reflections: 0.1395
• Weighted residual factors for significantly intense reflections: 0.3851
• Weighted residual factors for all reflections included in the refinement: 0.4231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.555
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No