Information card for entry 4033839

Structure parameters

• Formula: C36 H18 Cl2 S
• Calculated formula: C36 H18 Cl2 S
• SMILES: s1c2c3ccc4ccccc4c3c3cc(Cl)ccc3c2c2c3ccc(Cl)cc3c3c4ccccc4ccc3c12
• 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: 8.1373 ± 0.0013 Å
• b: 11.352 ± 0.002 Å
• c: 14.302 ± 0.002 Å
• α: 81.158 ± 0.005°
• β: 89.842 ± 0.005°
• γ: 73.439 ± 0.004°
• Cell volume: 1250.1 ± 0.3 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 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: 0.1534
• Residual factor for significantly intense reflections: 0.0894
• Weighted residual factors for significantly intense reflections: 0.1619
• Weighted residual factors for all reflections included in the refinement: 0.1872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No