Information card for entry 4033837

Structure parameters

• Formula: C36 H16 F4 S
• Calculated formula: C36 H16 F4 S
• SMILES: c12c3ccc4ccccc4c3c3cc(c(cc3c1c1c3cc(c(cc3c3c(c1s2)ccc1c3cccc1)F)F)F)F
• 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: 7.9822 ± 0.0007 Å
• b: 11.814 ± 0.0009 Å
• c: 13.1933 ± 0.0015 Å
• α: 94.717 ± 0.003°
• β: 97.068 ± 0.003°
• γ: 98.978 ± 0.002°
• Cell volume: 1213 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0745
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No