Information card for entry 1576981

Structure parameters

• Formula: C53.33 H41.33 N2 O9.33
• Calculated formula: C48 H30 N2 O8
• Title of publication: Geometric Orthogonality as a Recipe for Efficient Intramolecular Charge Generation in Core Substituted NDI Derivatives
• Authors of publication: Britton, Hugh C.; Martin Santa Daria, Alberto; Lyu, Chao; Augusztin, Andras B.; Cowen, Lewis; Bucar, Dejan-Kresimir; Tabor, Alethea B.; Schroeder, Bob C.; Gómez, Sandra; Marin-Beloqui, Jose Marin
• Journal of publication: Chemical Science
• Year of publication: 2026
• a: 12.3074 ± 0.0002 Å
• b: 12.7452 ± 0.0002 Å
• c: 21.9715 ± 0.0004 Å
• α: 73.849 ± 0.002°
• β: 77.125 ± 0.002°
• γ: 76.785 ± 0.002°
• Cell volume: 3175.7 ± 0.1 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 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: 0.0655
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No