Information card for entry 1549490

Structure parameters

• Formula: C56 H24 Cl8 N6
• Calculated formula: C56 H24 Cl8 N6
• SMILES: Clc1ccc2n(c3c(c(n4c5ccc(Cl)cc5c5cc(Cl)ccc45)c(n4c5ccc(Cl)cc5c5cc(Cl)ccc45)c(n4c5ccc(Cl)cc5c5cc(Cl)ccc45)c3C#N)C#N)c3c(c2c1)cc(Cl)cc3
• Title of publication: Fine-tuned organic photoredox catalysts for fragmentation-alkynylation cascades of cyclic oxime ethers.
• Authors of publication: Le Vaillant, Franck; Garreau, Marion; Nicolai, Stefano; Gryn'ova, Ganna; Corminboeuf, Clemence; Waser, Jerome
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 27
• Pages of publication: 5883 - 5889
• a: 12.4209 ± 0.0005 Å
• b: 13.6925 ± 0.0005 Å
• c: 15.889 ± 0.0006 Å
• α: 81.806 ± 0.003°
• β: 74.263 ± 0.003°
• γ: 87.206 ± 0.003°
• Cell volume: 2574.3 ± 0.18 ų
• Cell temperature: 140 ± 0.1 K
• Ambient diffraction temperature: 140 ± 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: 0.0517
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No