Information card for entry 7060010

Structure parameters

• Chemical name: 5-(4,5-bis(methylthio)-1,3-dithiol-2-ylidene)pyren-4(5H)-one
• Formula: C21 H14 O S4
• Calculated formula: C21 H14 O S4
• Title of publication: Synthesis and comparative studies of K-region functionalized pyrene derivatives
• Authors of publication: Shahrokhi, Farshid; Fazli Estabragh, Roxana; Zhao, Yuming
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 39
• Pages of publication: 16786 - 16794
• a: 5.15876 ± 0.00006 Å
• b: 20.4115 ± 0.0003 Å
• c: 16.5822 ± 0.0002 Å
• α: 90°
• β: 96.4856 ± 0.0012°
• γ: 90°
• Cell volume: 1734.9 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0427
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No