Information card for entry 7251406

Structure parameters

• Formula: C76 H74 N9 O8
• Calculated formula: C76 H74 N9 O8
• Title of publication: Long-lived charge separated states in spiro-compact rhodamine–naphthalenediimide D–A–D systems: synthesis and time-resolved optical and electron paramagnetic resonance spectroscopic studies
• Authors of publication: Tharmalingam, Balamurugan; Sukhanov, Andrey A.; Pei, Yuying; Sambucari, Greta; Ramos, Talita; Zhao, Jianzhang; Voronkova, Violeta K.; Di Donato, Mariangela
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2026
• a: 12.294 ± 0.002 Å
• b: 13.387 ± 0.002 Å
• c: 20.532 ± 0.003 Å
• α: 86.872 ± 0.006°
• β: 87.845 ± 0.005°
• γ: 83.021 ± 0.006°
• Cell volume: 3347.5 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 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: 0.1762
• Residual factor for significantly intense reflections: 0.1104
• Weighted residual factors for significantly intense reflections: 0.3114
• Weighted residual factors for all reflections included in the refinement: 0.3647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No