Information card for entry 1549865

Structure parameters

• Formula: C34.33333 H18.66667 Cl0.66667 S2
• Calculated formula: C34 H18 S2
• SMILES: c12c3ccccc3c3c(c1c1ccccc1s2)c1c(cc3)c2ccccc2c2c1c1ccccc1s2
• Title of publication: Alternating oligo(<i>o</i>,<i>p</i>-phenylenes) <i>via</i> ruthenium catalyzed diol-diene benzannulation: orthogonality to cross-coupling enables <i>de novo</i> nanographene and PAH construction.
• Authors of publication: Kasun, Zachary A.; Sato, Hiroki; Nie, Jing; Mori, Yasuyuki; Bender, Jon A.; Roberts, Sean T.; Krische, Michael J.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 40
• Pages of publication: 7866 - 7873
• a: 9.2129 ± 0.0016 Å
• b: 21.272 ± 0.004 Å
• c: 36.423 ± 0.006 Å
• α: 90°
• β: 91.73 ± 0.011°
• γ: 90°
• Cell volume: 7135 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1662
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.1467
• Weighted residual factors for all reflections included in the refinement: 0.1829
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No