Information card for entry 1568357

Structure parameters

• Formula: C58 H44 N4 O8
• Calculated formula: C58 H44 N4 O8
• 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: 26.736 ± 0.003 Å
• b: 16.294 ± 0.002 Å
• c: 14.3851 ± 0.0017 Å
• α: 90°
• β: 114.589 ± 0.005°
• γ: 90°
• Cell volume: 5698.4 ± 1.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.103
• Residual factor for significantly intense reflections: 0.0835
• Weighted residual factors for significantly intense reflections: 0.2464
• Weighted residual factors for all reflections included in the refinement: 0.2585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No