Information card for entry 7128401

Structure parameters

• Formula: C34 H26 Cl6 N2 O2 S2
• Calculated formula: C34 H26 Cl6 N2 O2 S2
• Title of publication: Straightforward <i>N</i>-alkylation of diketopyrrolopyrroles through the Mitsunobu reaction with benzyl, α-branched, and chiral alcohols.
• Authors of publication: Mastropasqua Talamo, Maurizio; Pop, Flavia; Avarvari, Narcis
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 53
• Pages of publication: 6514 - 6517
• a: 6.5241 ± 0.0002 Å
• b: 9.3333 ± 0.0003 Å
• c: 27.7177 ± 0.0009 Å
• α: 90°
• β: 90.516 ± 0.003°
• γ: 90°
• Cell volume: 1687.7 ± 0.09 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0489
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No