Information card for entry 7056126

Structure parameters

• Formula: C41 H36 Cl F6 N2 O P3 Ru
• Calculated formula: C41 H36 Cl F6 N2 O P3 Ru
• SMILES: [Ru]12([n]3cccc4c3c3[n]1cccc3cc4)([P](c1ccccc1)(c1ccccc1)CCCC[P]2(c1ccccc1)c1ccccc1)(Cl)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: 12.495 ± 0.0004 Å
• b: 16.3401 ± 0.0006 Å
• c: 19.2663 ± 0.0006 Å
• α: 90°
• β: 101.085 ± 0.002°
• γ: 90°
• Cell volume: 3860.2 ± 0.2 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: 0.0589
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.201
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No