Information card for entry 1502697

Structure parameters

• Formula: C24 H18 N6 S
• Calculated formula: C24 H18 N6 S
• SMILES: s1nc2c(c3nnn(c4ccccc4)c3)ccc(c2n1)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: 20.712 ± 0.003 Å
• b: 24.812 ± 0.008 Å
• c: 7.977 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4099 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.107
• Residual factor for significantly intense reflections: 0.0929
• Weighted residual factors for significantly intense reflections: 0.1642
• Weighted residual factors for all reflections included in the refinement: 0.1727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No