Information card for entry 7056125

Structure parameters

• Chemical name: ct-[RuCl(CO)(dppb)(bipy)]PF6
• Formula: C39 H36 Cl F6 N2 O P3 Ru
• Calculated formula: C39 H36 Cl F6 N2 O P3 Ru
• SMILES: [Ru]12(Cl)([P](c3ccccc3)(c3ccccc3)CCCC[P]1(c1ccccc1)c1ccccc1)([n]1c(c3[n]2cccc3)cccc1)C#[O].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Structural isomerism of Ru(II)-carbonyl complexes: synthesis, characterization and their antitrypanosomal activities
• Authors of publication: Barbosa, Marilia; Correa, Rodrigo S.; Bastos, Tanira; Pozzi, Lucas; Moreira, Diogo R.; Ellena, Javier A.; Doriguetto, Antonio C.; Silveira, Rafael; Rodrigues de Oliveira, Clayton; Kuznetsov, Aleksey E.; Malta, Valeria rodrigues dos santos; Soares, Milena Botelho; Batista, Alzir A.
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 11
• Pages of publication: 4468 - 4477
• a: 14.6581 ± 0.0002 Å
• b: 16.2338 ± 0.0002 Å
• c: 16.55 ± 0.0002 Å
• α: 90°
• β: 92.759 ± 0.001°
• γ: 90°
• Cell volume: 3933.62 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.0783
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.1659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No