Information card for entry 7200178

Structure parameters

• Formula: C22 H13 Cl N2 O S2
• Calculated formula: C22 H13 Cl N2 O S2
• SMILES: Clc1cc2N(c3ccccc3)C3SSC(=Nc4ccccc4)C=3C(=O)c2cc1
• 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: 11.497 ± 0.002 Å
• b: 7.537 ± 0.0015 Å
• c: 22.384 ± 0.005 Å
• α: 90°
• β: 103.64 ± 0.03°
• γ: 90°
• Cell volume: 1884.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1159
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No