Information card for entry 4034558

Structure parameters

• Formula: C24 H17 N S
• Calculated formula: C24 H17 N S
• SMILES: s1c2c3ccccc3c3n(c4ccccc4c3c2c2ccccc12)CC
• Title of publication: Bay-Substituted Thiaza[5]helicenes: Synthesis and Implications on Structural and Spectroscopic Properties.
• Authors of publication: Daniels, Mathias; de Jong, Flip; Vandermeeren, Tom; Van Meervelt, Luc; Van der Auweraer, Mark; Dehaen, Wim
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 21
• Pages of publication: 13528 - 13539
• a: 11.04919 ± 0.00018 Å
• b: 12.5553 ± 0.0003 Å
• c: 13.5552 ± 0.0003 Å
• α: 73.9262 ± 0.0019°
• β: 79.3366 ± 0.0016°
• γ: 79.3046 ± 0.0016°
• Cell volume: 1757.67 ± 0.07 ų
• Cell temperature: 294.1 ± 0.2 K
• Ambient diffraction temperature: 294.1 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.1421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No