Information card for entry 4081688

Structure parameters

• Formula: C26 H27 Cl2 N3 Ru
• Calculated formula: C26 H27 Cl2 N3 Ru
• SMILES: [Ru]12345(Cl)(Cl)(=C6N(Cc7ccc(C#N)cc7)c7ccccc7N6C)[c]6([cH]1[cH]2[c]3([cH]4[cH]56)C)C(C)C
• Title of publication: Novel Ruthenium(II) and Gold(I) NHC Complexes: Synthesis, Characterization, and Evaluation of Their Anticancer Properties
• Authors of publication: Hackenberg, Frauke; Müller-Bunz, Helge; Smith, Raymond; Streciwilk, Wojciech; Zhu, Xiangming; Tacke, Matthias
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 19
• Pages of publication: 5551
• a: 13.2135 ± 0.0002 Å
• b: 17.0126 ± 0.0002 Å
• c: 11.9512 ± 0.0002 Å
• α: 90°
• β: 116.291 ± 0.002°
• γ: 90°
• Cell volume: 2408.67 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0335
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No