Information card for entry 1515589

Structure parameters

• Formula: C58.33 H50.67 S4
• Calculated formula: C58.3333 H50.6667 S4
• 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: 27.556 ± 0.0011 Å
• b: 16.5467 ± 0.0007 Å
• c: 28.5253 ± 0.0012 Å
• α: 90°
• β: 94.415 ± 0.001°
• γ: 90°
• Cell volume: 12967.8 ± 0.9 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 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: 0.0997
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1641
• Weighted residual factors for all reflections included in the refinement: 0.1847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.275
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No