Information card for entry 7244739

Structure parameters

• Formula: C51.26 H40.3 S10
• Calculated formula: C51.266 H40.304 S10
• Title of publication: Synthesis and crystal structure of a sulphur-bridged molecular hoop consisting of 5,7,12,14-tetrathiapentacene
• Authors of publication: Ueda, Masafumi; Mazaki, Yasuhiro
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 18
• Pages of publication: 10870 - 10874
• a: 13.2924 ± 0.0003 Å
• b: 6.2675 ± 0.0001 Å
• c: 27.5289 ± 0.0007 Å
• α: 90°
• β: 99.973 ± 0.002°
• γ: 90°
• Cell volume: 2258.78 ± 0.09 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 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: 0.0367
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No