Information card for entry 1505687

Structure parameters

• Formula: C36 H34 B Cl N4 Ru
• Calculated formula: C36 H34 B Cl N4 Ru
• SMILES: [Ru]12345(Cl)([n]6cc[nH]c6)([n]6cc[nH]c6)[cH]6[cH]1[cH]5[cH]4[cH]3[cH]26.c1ccc(cc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis, characterization, and in vitro evaluation of novel ruthenium(II) eta6-arene imidazole complexes.
• Authors of publication: Vock, Carsten A.; Scolaro, Claudine; Phillips, Andrew D.; Scopelliti, Rosario; Sava, Gianni; Dyson, Paul J.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2006
• Journal volume: 49
• Journal issue: 18
• Pages of publication: 5552 - 5561
• a: 13.3895 ± 0.0017 Å
• b: 12.5339 ± 0.0009 Å
• c: 18.671 ± 0.002 Å
• α: 90°
• β: 104.039 ± 0.009°
• γ: 90°
• Cell volume: 3039.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.26
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No