Information card for entry 1502696

Structure parameters

• Formula: C16 H12 Br N3 S
• Calculated formula: C16 H12 Br N3 S
• SMILES: Brc1c2nsnc2c(cc1)C#Cc1ccc(N(C)C)cc1
• Title of publication: Synthesis and Tuning Optical Nonlinear Properties of Molecular Crystals of Benzothiadiazole
• Authors of publication: Chen, Songhua; Li, Yongjun; Yang, Wenlong; Chen, Nan; Liu, Huibiao; Li, Yuliang
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2010
• Journal volume: 114
• Journal issue: 35
• Pages of publication: 15109
• a: 7.012 ± 0.003 Å
• b: 8.204 ± 0.003 Å
• c: 13.839 ± 0.006 Å
• α: 99.83 ± 0.006°
• β: 104.43 ± 0.005°
• γ: 103.92 ± 0.006°
• Cell volume: 725.5 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No