Information card for entry 4033836

Structure parameters

• Formula: C38 H24 S
• Calculated formula: C38 H24 S
• SMILES: s1c2c3ccc4ccccc4c3c3cc(ccc3c2c2c3ccc(cc3c3c4ccccc4ccc3c12)C)C
• Title of publication: Benzophenanthrothiophenes: Syntheses, Crystal Structures, and Properties.
• Authors of publication: Venkateswarlu, Samala; Prakoso, Suhendro Purbo; Kumar, Sushil; Kuo, Ming-Yu; Tao, Yu-Tai
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 17
• Pages of publication: 10990 - 10998
• a: 10.439 ± 0.002 Å
• b: 15.438 ± 0.004 Å
• c: 15.996 ± 0.004 Å
• α: 82.84 ± 0.006°
• β: 80.342 ± 0.006°
• γ: 86.328 ± 0.006°
• Cell volume: 2519.1 ± 1 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No