Information card for entry 7200176

Structure parameters

• Formula: C22 H13 Cl2 F N2 O S2
• Calculated formula: C22 H13 Cl2 F N2 O S2
• SMILES: Clc1c(C(=O)C2C(SSC=2Nc2ccccc2)=Nc2ccccc2)cc(F)c(Cl)c1
• Title of publication: Novel ((3Z,5Z)-3,5-bis(phenylimino)-1,2-dithiolan-4-yl) and 3H-[1,2]dithiolo[3,4-b]quinolin-4(9H)-one heterocycles: an effective and facile green route
• Authors of publication: Jian, Fangfang; Zheng, Jian; Li, Yufeng; Wang, Jing
• Journal of publication: Green Chemistry
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 2
• Pages of publication: 215
• a: 9.896 ± 0.002 Å
• b: 10.256 ± 0.002 Å
• c: 11.128 ± 0.002 Å
• α: 89.64 ± 0.03°
• β: 73.71 ± 0.03°
• γ: 82.42 ± 0.03°
• Cell volume: 1074 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No