Information card for entry 7056064

Structure parameters

• Chemical name: Cyclometalated ruthenium complexes from naturally occurring quinones: Studies on their photophysical features, computational details and trypanocidal activity?
• Formula: C49 H39 F12 N9 O P2 Ru
• Calculated formula: C49 H39 F12 N9 O P2 Ru
• SMILES: [Ru]123([n]4c5c(c6nc7c(nc6c6c5[n]1ccc6)c1CCC(Oc1c1c7cccc1)(C)C)ccc4)([n]1ccccc1c1[n]3cccc1)[n]1c(c3[n]2cccc3)cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC
• Title of publication: Cyclometalated ruthenium complexes from naturally occurring quinones: Studies on their photophysical features, computational details and trypanocidal activity
• Authors of publication: Souza, Clayton; Silva, Rafaela; Fernandes, Philipe; Souza Filho, Jose D.; Duarte, Hélio Anderson; Araujo, Maria Helena; Simone, Carlos; de Castro, Solange; Menna-Barreto, Rubem F. S.; Demicheli, Cynthia; da Silva Júnior, Eufrânio N.
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 10
• Pages of publication: 3723 - 3731
• a: 12.998 ± 0.0003 Å
• b: 17.766 ± 0.0004 Å
• c: 24.193 ± 0.0005 Å
• α: 90°
• β: 120.521 ± 0.001°
• γ: 90°
• Cell volume: 4812.63 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0884
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.1579
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No