Information card for entry 4034563

Structure parameters

• Formula: C24 H18 N2 S
• Calculated formula: C24 H18 N2 S
• SMILES: s1c2c3ccccc3c3n(c4cccc(N)c4c3c2c2ccccc12)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: 4.3237 ± 0.0002 Å
• b: 19.2147 ± 0.0006 Å
• c: 21.1017 ± 0.0008 Å
• α: 90°
• β: 94.738 ± 0.004°
• γ: 90°
• Cell volume: 1747.11 ± 0.12 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• 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: 0.0973
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.1553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No