Information card for entry 1568355

Structure parameters

• Formula: C58 H43 N5 O10
• Calculated formula: C58 H43 N5 O10
• 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: 8.7404 ± 0.0011 Å
• b: 9.8973 ± 0.0014 Å
• c: 15.641 ± 0.002 Å
• α: 100.242 ± 0.006°
• β: 95.44 ± 0.006°
• γ: 96.856 ± 0.007°
• Cell volume: 1312.6 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.2968
• Residual factor for significantly intense reflections: 0.1396
• Weighted residual factors for significantly intense reflections: 0.388
• Weighted residual factors for all reflections included in the refinement: 0.4474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No