Information card for entry 4032634

Structure parameters

• Formula: C26 H30 N4 O4 S3
• Calculated formula: C26 H30 N4 O4 S3
• SMILES: C1(=N(C(C([N]1=O)(C)C)(C)C)=O)c1sc(cc1)c1sc(cc1)c1sc(cc1)C1=N(C(C([N]1=O)(C)C)(C)C)=O
• Title of publication: Mixed Phenyl and Thiophene Oligomers for Bridging Nitronyl Nitroxides.
• Authors of publication: Kolanji, Kubandiran; Ravat, Prince; Bogomyakov, Artem S.; Ovcharenko, Victor I.; Schollmeyer, Dieter; Baumgarten, Martin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 12.5445 ± 0.0012 Å
• b: 11.1792 ± 0.0007 Å
• c: 20.415 ± 0.002 Å
• α: 90°
• β: 107.466 ± 0.008°
• γ: 90°
• Cell volume: 2731 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1643
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.159
• Weighted residual factors for all reflections included in the refinement: 0.2159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No