Information card for entry 7247497

Structure parameters

• Formula: C18 H16 N2 S
• Calculated formula: C18 H16 N2 S
• Title of publication: Effects of donor and acceptor substituents on the photophysics of 4-ethynyl-2,1,3-benzothiadiazole derivatives.
• Authors of publication: Pradhan, Asit Kumar; Ray, Manaswini; Parthasarathy, Venkatakrishnan; Mishra, Ashok Kumar
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 42
• Pages of publication: 29327 - 29340
• a: 18.867 ± 0.005 Å
• b: 10.278 ± 0.003 Å
• c: 8.239 ± 0.002 Å
• α: 90°
• β: 92.057 ± 0.011°
• γ: 90°
• Cell volume: 1596.6 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1407
• Residual factor for significantly intense reflections: 0.1005
• Weighted residual factors for significantly intense reflections: 0.2729
• Weighted residual factors for all reflections included in the refinement: 0.2919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No