Information card for entry 1560197

Structure parameters

• Formula: C33 H17 N
• Calculated formula: C33 H17 N
• SMILES: c12c3c4c5c1c1ccc2ccc3ccc4ccc5c2c1c1ccccc1c(c1ccccc1)n2
• Title of publication: Synthesis of azahelicenes through Mallory reaction of imine precursors: corannulene substrates provide an exception to the rule in oxidative photocyclizations of diarylethenes
• Authors of publication: Ghosh, Animesh; Csókás, Dániel; Budanović, Maja; Webster, Richard D.; Pápai, Imre; Stuparu, Mihaiela C.
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 3977 - 3983
• a: 9.5983 ± 0.0012 Å
• b: 7.4141 ± 0.0008 Å
• c: 28.155 ± 0.003 Å
• α: 90°
• β: 97.017 ± 0.004°
• γ: 90°
• Cell volume: 1988.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.2157
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1857
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No