Information card for entry 1550942

Structure parameters

• Formula: C66 H47 N5 O2
• Calculated formula: C66 H47 N5 O2
• SMILES: n1(c2c(n3c4c(c5c3cccc5)cccc4)c(c(n3c4c(c5c3cccc5)cccc4)c(c2n2c3c(c4c2cccc4)cccc3)Cc2ccccc2)C#N)c2c(c3c1cccc3)cccc2.O=C(OCC)C
• Title of publication: Photocatalytic carbanion generation ‒ benzylation of aliphatic aldehydes to secondary alcohols
• Authors of publication: Donabauer, Karsten; Maity, Mitasree; Berger, Anna Lucia; Huff, Gregory S.; Crespi, Stefano; König, Burkhard
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 13.206 ± 0.0004 Å
• b: 14.1214 ± 0.0004 Å
• c: 14.4666 ± 0.0005 Å
• α: 74.949 ± 0.003°
• β: 83.485 ± 0.003°
• γ: 69.462 ± 0.003°
• Cell volume: 2438.95 ± 0.14 ų
• Cell temperature: 123.01 ± 0.1 K
• Ambient diffraction temperature: 123.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No