Information card for entry 1515588

Structure parameters

• Formula: C40 H16 S4
• Calculated formula: C40 H16 S4
• SMILES: c1cc2c(s1)c1c3c4c2c2ccccc2c2c4c4c5c3c(c3c1scc3)c1ccccc1c5c1c(c4c3c2ccs3)scc1
• Title of publication: Shape-shifting in contorted dibenzotetrathienocoronenes
• Authors of publication: Chiu, Chien-Yang; Kim, Bumjung; Gorodetsky, Alon A.; Sattler, Wesley; Wei, Sujun; Sattler, Aaron; Steigerwald, Michael; Nuckolls, Colin
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 8
• Pages of publication: 1480
• a: 3.822 ± 0.0007 Å
• b: 13.266 ± 0.002 Å
• c: 13.858 ± 0.002 Å
• α: 118.434 ± 0.002°
• β: 93.312 ± 0.003°
• γ: 94.22 ± 0.003°
• Cell volume: 612.74 ± 0.17 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 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: 0.0711
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1474
• Weighted residual factors for all reflections included in the refinement: 0.1589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No