Information card for entry 1576051

Structure parameters

• Common name: Meta-Meta macrocycle
• Chemical name: Meta-Meta dimer
• Formula: C H N O
• Calculated formula: C120 H116 N16 O16
• Title of publication: An order of magnitude modulation of singlet fission rates in NDI cyclophanes by tuning inter-chromophoric electronic coupling.
• Authors of publication: Mohanty, Aisworika; Singh, Vijay Pal; Hussain, Ch Mudasar; Dey, Mandira; Ghosh, Debashree; Mukhopadhyay, Pritam; Dasgupta, Jyotishman
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 45
• Pages of publication: 21368 - 21378
• a: 15.4576 ± 0.0011 Å
• b: 21.8026 ± 0.0017 Å
• c: 15.2057 ± 0.0012 Å
• α: 90°
• β: 90.087 ± 0.003°
• γ: 90°
• Cell volume: 5124.6 ± 0.7 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.2715
• Residual factor for significantly intense reflections: 0.1396
• Weighted residual factors for significantly intense reflections: 0.2141
• Weighted residual factors for all reflections included in the refinement: 0.264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No