Information card for entry 7247496

Structure parameters

• Formula: C20 H12 N2 S
• Calculated formula: C20 H12 N2 S
• SMILES: c1ccc2c(c1C#Cc1ccc(cc1)c1ccccc1)nsn2
• 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: 11.3392 ± 0.0006 Å
• b: 5.6836 ± 0.0002 Å
• c: 24.2274 ± 0.0011 Å
• α: 90°
• β: 93.381 ± 0.002°
• γ: 90°
• Cell volume: 1558.68 ± 0.12 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: 0.0689
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No