Information card for entry 1576980

Structure parameters

• Formula: C56 H50 N2 O10
• Calculated formula: C56 H50 N2 O10
• 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: 9.574 ± 0.0004 Å
• b: 10.9624 ± 0.0004 Å
• c: 12.4555 ± 0.0005 Å
• α: 65.247 ± 0.004°
• β: 75.551 ± 0.003°
• γ: 89.276 ± 0.003°
• Cell volume: 1143.31 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 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: 0.0974
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for significantly intense reflections: 0.2255
• Weighted residual factors for all reflections included in the refinement: 0.2467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No