Information card for entry 2234354

Structure parameters

• Chemical name: 7-Chloro-4-[(7-chloroquinolin-4-yl)sulfanyl]quinoline dihydrate
• Formula: C18 H14 Cl2 N2 O2 S
• Calculated formula: C18 H14 Cl2 N2 O2 S
• SMILES: Clc1ccc2c(Sc3ccnc4cc(Cl)ccc34)ccnc2c1.O.O
• Title of publication: 7-Chloro-4-[(7-chloroquinolin-4-yl)sulfanyl]quinoline dihydrate
• Authors of publication: Wardell, James L.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1117
• a: 7.8228 ± 0.0002 Å
• b: 11.5596 ± 0.0003 Å
• c: 19.2421 ± 0.0013 Å
• α: 90°
• β: 97.384 ± 0.007°
• γ: 90°
• Cell volume: 1725.6 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes