Information card for entry 1515591

Structure parameters

• Formula: C310 H64 S4
• Calculated formula: C310 H64 S4
• SMILES: c12c3c4c5c1c1c6c7c2c2c8c3c3c9c8c8c%10c2c7c2c7c6c6c1c1c5c5c%11c%12c%13c%14c5c4c3c%14c3c9c4c8c5c%10c2c2c7c7c6c(c1%11)c1c%12c6c%13c3c4c3c6c(c2c53)c71.c12c3c4c5c1c1c6c7c2c2c8c3c3c9c8c8c%10c2c7c2c7c6c6c1c1c5c5c%11c%12c%13c%14c%15c%12c%12c5c4c3c%12c3c%15c4c5c%14c%12c%14c(c7c7c%12c%13c(c1%11)c67)c2c%10c(c8c4c93)c5%14.c1ccc(cc1)C.c12c3c4c5c1c1c6c7c2c2c8c3c3c9c8c8c%10c2c7c2c7c6c6c1c1c5c5c%11c%12c%13c%14c%15c%12c%12c5c4c3c%12c3c%15c4c5c%14c%12c%14c(c7c7c%12c%13c(c1%11)c67)c2c%10c(c5%14)c8c4c93.c12c3c4c5c1c1c6c7c2c2c8c3c3c9c8c8c%10c2c7c2c7c6c6c1c1c5c5c%11c%12c%13c%14c%15c%12c%12c5c4c3c%12c3c%15c4c5c%14c%12c%14c(c7c7c%12c%13c(c1%11)c67)c2c%10c(c5%14)c8c4c93.c1ccc(C)cc1.CCCCc1sc2c3c4c5c(c6ccccc6c6c5c5c(c7c6cc(s7)CCCC)c6sc(cc6c6c7ccccc7c(c4c56)c2c1)CCCC)c1cc(CCCC)sc31
• 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: 22.514 ± 0.005 Å
• b: 19.373 ± 0.004 Å
• c: 19.548 ± 0.004 Å
• α: 90°
• β: 108.901 ± 0.003°
• γ: 90°
• Cell volume: 8066 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.3184
• Residual factor for significantly intense reflections: 0.1623
• Weighted residual factors for significantly intense reflections: 0.3811
• Weighted residual factors for all reflections included in the refinement: 0.4275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.724
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No