Information card for entry 8102183

Structure parameters

• Chemical name: 4-[(4-chloro-benzylidene)-amino]-5-naphthalen-1-ylmethyl-2,4-dihydro- [1,2,4]triazole-3-thione
• Formula: C20 H15 Cl N4 S
• Calculated formula: C20 H15 Cl N4 S
• SMILES: S=C1N(/N=C/c2ccc(Cl)cc2)C(=NN1)Cc1c2ccccc2ccc1
• Title of publication: Crystal structure of 4-((4-chloro-benzylidene)-amino)-5-naphthalen- 1-ylmethyl-2,4-dihydro-[1,2,4]triazole-3-thione, C~20~H~15~ClN~4~S
• Authors of publication: Zhang, Kang; Jin, Jian-Yu; Zhang, Li-Xue; Lei, Xin-Xiang; Zhang, An-Jiang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2007
• Journal volume: 222
• Journal issue: 4
• Pages of publication: 389 - 390
• a: 8.7463 ± 0.0008 Å
• b: 10.5254 ± 0.0009 Å
• c: 10.9292 ± 0.001 Å
• α: 80.408 ± 0.002°
• β: 77.738 ± 0.001°
• γ: 66.934 ± 0.001°
• Cell volume: 900.67 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0606
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No