Information card for entry 1549776

Structure parameters

• Chemical name: compound 3ad
• Formula: C29 H19 N
• Calculated formula: C29 H19 N
• SMILES: n1(c2ccccc2c2c1c1c(c3c2ccc2ccccc32)c2ccccc2cc1)C
• 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: 10.6434 ± 0.0015 Å
• b: 9.1028 ± 0.0013 Å
• c: 20.109 ± 0.003 Å
• α: 90°
• β: 102.565 ± 0.015°
• γ: 90°
• Cell volume: 1901.6 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• 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: 0.1869
• Residual factor for significantly intense reflections: 0.1013
• Weighted residual factors for significantly intense reflections: 0.248
• Weighted residual factors for all reflections included in the refinement: 0.328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No