Information card for entry 7242029

Structure parameters

• Formula: C52 H40 N10 O21 S2
• Calculated formula: C52 H40 N10 O21 S2
• Title of publication: Functionalized naphthalenediimide based supramolecular charge-transfer complexes via self-assembly and their photophysical properties
• Authors of publication: Rani, Pooja; Husain, Ahmad; Shukla, Ananya; Singla, Neha; Srivastava, Ankit Kumar; Kumar, Gulshan; Bhasin, K. K.; Kumar, Girijesh
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 8
• Pages of publication: 1859 - 1869
• a: 16.6037 ± 0.0003 Å
• b: 10.0174 ± 0.0002 Å
• c: 32.0776 ± 0.0005 Å
• α: 90°
• β: 100.676 ± 0.002°
• γ: 90°
• Cell volume: 5242.98 ± 0.17 ų
• Cell temperature: 138 K
• Ambient diffraction temperature: 138 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No