Information card for entry 1502698

Structure parameters

• Formula: C21 H22 N4 S
• Calculated formula: C21 H22 N4 S
• SMILES: s1nc2c(N3CCCCC3)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: 7.796 ± 0.002 Å
• b: 11.103 ± 0.004 Å
• c: 11.989 ± 0.004 Å
• α: 116.03 ± 0.006°
• β: 94.517 ± 0.005°
• γ: 90.441 ± 0.003°
• Cell volume: 928.6 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0949
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No