Information card for entry 8104871

Structure parameters

• Formula: C30 H22 S2
• Calculated formula: C30 H22 S2
• Title of publication: Synthesis, crystal structure and optical property of 1,6-bis(p-tolylthio)pyrene, C30H22S2
• Authors of publication: Jing, Nie; Jian-Hua, Wei; Zhong-Hai, Ni
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2021
• Journal volume: 236
• Journal issue: 1
• Pages of publication: 21 - 23
• a: 7.5621 ± 0.0002 Å
• b: 8.6787 ± 0.0003 Å
• c: 9.8951 ± 0.0003 Å
• α: 110.418 ± 0.001°
• β: 97.681 ± 0.001°
• γ: 108.843 ± 0.001°
• Cell volume: 553.33 ± 0.03 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0477
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No