Information card for entry 4036096

Structure parameters

• Formula: C14 H9 S
• Calculated formula: C14 H9 S
• Title of publication: Sulfur-Doped (Dibenzo)heptazethrene and (Dibenzo)octazethrene Diradicaloids.
• Authors of publication: Chow, Chi Hao Eugene; Phan, Hoa; Zhang, Xiaojie; Wu, Jishan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 8.148 ± 0.006 Å
• b: 8.347 ± 0.004 Å
• c: 14.363 ± 0.011 Å
• α: 90°
• β: 94.014 ± 0.019°
• γ: 90°
• Cell volume: 974.5 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0471
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No