Information card for entry 4123261

Structure parameters

• Formula: C31 H20
• Calculated formula: C31 H20
• SMILES: c1ccc(C2c3c(c4c5ccccc5ccc4c4c3cccc4)c3c2cccc3)cc1
• Title of publication: Traceless Directing Groups in Radical Cascades: From Oligoalkynes to Fused Helicenes without Tethered Initiators.
• Authors of publication: Pati, Kamalkishore; Dos Passos Gomes, Gabriel; Harris, Trevor; Hughes, Audrey; Phan, Hoa; Banerjee, Tanmay; Hanson, Kenneth; Alabugin, Igor V.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 3
• Pages of publication: 1165 - 1180
• a: 27.281 ± 0.005 Å
• b: 5.8289 ± 0.0012 Å
• c: 25.615 ± 0.005 Å
• α: 90°
• β: 97.56 ± 0.03°
• γ: 90°
• Cell volume: 4037.8 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• 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: 0.1127
• Residual factor for significantly intense reflections: 0.0873
• Weighted residual factors for significantly intense reflections: 0.2163
• Weighted residual factors for all reflections included in the refinement: 0.2288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No