Information card for entry 7216948

Structure parameters

• Formula: C30 H20 Cl6 N2 O4
• Calculated formula: C30 H20 Cl6 N2 O4
• SMILES: Oc1cccc2cccnc12.[O-]c1cccc2ccc[nH+]c12.Oc1c(Cl)cc(Cl)c(Cl)c1.Oc1c(Cl)cc(Cl)c(Cl)c1
• Title of publication: Single crystal formation by solid state reaction between 8-hydroxyquinoline and 2,4,5-trichlorophenol
• Authors of publication: Singh, Nakshatra B.; Srivastava, Archana; Fröhlich, Roland
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2001
• Journal issue: 5
• Pages of publication: 838
• a: 11.023 ± 0.001 Å
• b: 16.872 ± 0.001 Å
• c: 16.682 ± 0.001 Å
• α: 90°
• β: 107.57 ± 0.01°
• γ: 90°
• Cell volume: 2957.8 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0688
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No