Information card for entry 1568356

Structure parameters

• Formula: C62 H46 Cl12 N6 O12
• Calculated formula: C62 H46 Cl12 N6 O12
• 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: 10.4617 ± 0.0015 Å
• b: 12.3933 ± 0.0019 Å
• c: 13.748 ± 0.002 Å
• α: 67.233 ± 0.01°
• β: 88.114 ± 0.011°
• γ: 80.705 ± 0.01°
• Cell volume: 1621.2 ± 0.4 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.1294
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1584
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No