Information card for entry 7237401

Structure parameters

• Formula: C18 H15 N5 S
• Calculated formula: C18 H15 N5 S
• Title of publication: Terahertz radiation and second-harmonic generation from a single-component polar organic ferroelectric crystal
• Authors of publication: Venkataramudu, Uppari; Sahoo, Chakradhar; Leelashree, Solaiappan; Venkatesh, Mottamchetty; Ganesh, Damarla; Naraharisetty, Sri Ram Gopal; Chaudhary, Anil Kumar; Srinath, Sanyadanam; Chandrasekar, Rajadurai
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2018
• Journal volume: 6
• Journal issue: 35
• Pages of publication: 9330
• a: 12.8855 ± 0.0004 Å
• b: 12.8855 ± 0.0004 Å
• c: 19.6018 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3254.6 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 80
• Hermann-Mauguin space group symbol: I 41
• Hall space group symbol: I 4bw
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No