Information card for entry 1515590

Structure parameters

• Formula: C68 H52 N4 S4
• Calculated formula: C68 H52 N4 S4
• SMILES: c12c3c4c5c6c1c1c7c(c6c(c6c5c5c(c4c4c(c3c(c3c2c2c1cc(s2)CCCC)cc(s3)CCCC)cccc4)cc(s5)CCCC)cc(s6)CCCC)cccc7.N#CC(=c1ccc(cc1)=C(C#N)C#N)C#N
• 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: 13.742 ± 0.002 Å
• b: 21.483 ± 0.004 Å
• c: 17.611 ± 0.003 Å
• α: 90°
• β: 96.049 ± 0.003°
• γ: 90°
• Cell volume: 5170.2 ± 1.5 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 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: 0.117
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1773
• Weighted residual factors for all reflections included in the refinement: 0.205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.287
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No