Information card for entry 7242027

Structure parameters

• Formula: C36 H20 N4 O4
• Calculated formula: C36 H20 N4 O4
• 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: 13.1438 ± 0.0007 Å
• b: 17.2839 ± 0.001 Å
• c: 17.6953 ± 0.0011 Å
• α: 90°
• β: 104.028 ± 0.006°
• γ: 90°
• Cell volume: 3900.1 ± 0.4 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.199
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1682
• Goodness-of-fit parameter for all reflections included in the refinement: 0.866
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No