Information card for entry 7221693

Structure parameters

• Formula: C19 H22 Cl2 N2 Ru
• Calculated formula: C19 H22 Cl2 N2 Ru
• SMILES: [Ru]123456(Cl)([n]7cccc8cccc([NH2]1)c78)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C(C)C)C.[Cl-]
• Title of publication: Catalytic transformation of bio-derived furans to valuable ketoacids and diketones by water-soluble ruthenium catalysts
• Authors of publication: Gupta, Kavita; Tyagi, Deepika; Dwivedi, Ambikesh D.; Mobin, Shaikh M.; Singh, Sanjay K.
• Journal of publication: Green Chem.
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 9
• Pages of publication: 4618
• a: 17.072 ± 0.0002 Å
• b: 12.3086 ± 0.0001 Å
• c: 9.1013 ± 0.0001 Å
• α: 90°
• β: 100.9 ± 0.001°
• γ: 90°
• Cell volume: 1877.97 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0271
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No