Information card for entry 1549777

Structure parameters

• Chemical name: compound 9
• Formula: C41 H27 N O S4
• Calculated formula: C41 H27 N O S4
• SMILES: s1c2c(cccc2)c2c3n(C)c4c5c6ccccc6sc5c5sc6c(c5c4c3c3c(sc4ccccc34)c12)cccc6.O1CCCC1.O1CCCC1
• Title of publication: Annulative π-extension of indoles and pyrroles with diiodobiaryls by Pd catalysis: rapid synthesis of nitrogen-containing polycyclic aromatic compounds.
• Authors of publication: Kitano, Hiroyuki; Matsuoka, Wataru; Ito, Hideto; Itami, Kenichiro
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 38
• Pages of publication: 7556 - 7561
• a: 16.1846 ± 0.0006 Å
• b: 27.2713 ± 0.0009 Å
• c: 7.6092 ± 0.0003 Å
• α: 90°
• β: 97.89 ± 0.003°
• γ: 90°
• Cell volume: 3326.7 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0871
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.2172
• Weighted residual factors for all reflections included in the refinement: 0.2336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No