Information card for entry 4063461

Structure parameters

• Common name: BzRu(Cl)PhNacNac
• Formula: C23 H23 Cl N2 Ru
• Calculated formula: C23 H23 Cl N2 Ru
• SMILES: [Ru]123456(N(C(=CC(=[N]1c1ccccc1)C)C)c1ccccc1)(Cl)[cH]1[cH]4[cH]5[cH]2[cH]6[cH]31
• Title of publication: Rational Design of Highly Cytotoxic η6-Arene β-Diketiminato−Ruthenium Complexes
• Authors of publication: Phillips, Andrew D.; Zava, Olivier; Scopelitti, Rosario; Nazarov, Alexey A.; Dyson, Paul J.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 2
• Pages of publication: 417
• a: 12.0093 ± 0.0005 Å
• b: 17.815 ± 0.003 Å
• c: 18.282 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3911.4 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections included in the refinement: 0.0575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No