Information card for entry 1576979

Structure parameters

• Formula: C36 H34 N2 O10 S2
• Calculated formula: C36 H34 N2 O10 S2
• 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: 12.9774 ± 0.0002 Å
• b: 5.8668 ± 0.0001 Å
• c: 21.8939 ± 0.0003 Å
• α: 90°
• β: 91.185 ± 0.001°
• γ: 90°
• Cell volume: 1666.55 ± 0.04 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0391
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No