Information card for entry 1568358

Structure parameters

• Formula: C117 H89 Cl3 N8 O16
• Calculated formula: C117 H89 Cl3 N8 O16
• Title of publication: The deeper it goes, the brighter it glows: NIR emissive nitro-terrylene diimides with deep LUMOs.
• Authors of publication: Mehra, Kundan Singh; Jha, Shivangee; Menon, Anila M.; Chopra, Deepak; Sankar, Jeyaraman
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 12
• Pages of publication: 3147 - 3153
• a: 9.412 ± 0.002 Å
• b: 23.109 ± 0.016 Å
• c: 30.268 ± 0.01 Å
• α: 86.235 ± 0.007°
• β: 85.355 ± 0.002°
• γ: 89.587 ± 0.009°
• Cell volume: 6548 ± 5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.3913
• Residual factor for significantly intense reflections: 0.1584
• Weighted residual factors for significantly intense reflections: 0.4012
• Weighted residual factors for all reflections included in the refinement: 0.539
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No