Information card for entry 4033840

Structure parameters

• Formula: C36 H20 S
• Calculated formula: C36 H20 S
• SMILES: s1c2c3ccc4ccccc4c3c3ccccc3c2c2c3ccccc3c3c4ccccc4ccc3c12
• 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: 12.9908 ± 0.0009 Å
• b: 8.3804 ± 0.0006 Å
• c: 21.0991 ± 0.0015 Å
• α: 90°
• β: 90.996 ± 0.002°
• γ: 90°
• Cell volume: 2296.7 ± 0.3 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 3
• 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: 0.0651
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1131
• 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