Information card for entry 7011073

Structure parameters

• Formula: C12 H18 B2 F2 N6 O6 Ru S6
• Calculated formula: C12 H18 B2 F2 N6 O6 Ru S6
• SMILES: [Ru]12345[N]6O[B]7(F)O[N]1=C(C(SC)=[N]4O[B](F)(O[N]3=C(SC)C=6SC)O[N]5=C(SC)C(SC)=[N]2O7)SC
• Title of publication: Encapsulation of ruthenium(II) with macrobicyclic dioxime-functionalized ligands: on the way to new types of DNA-cleaving agents and probes
• Authors of publication: Yan Z. Voloshin; Oleg A. Varzatskii; Tatyana E. Kron; Vitaly K. Belsky; Valery E. Zavodnik; Nataly G. Strizhakova; Victor A. Nadtochenko; Vyacheslav A. Smirnov
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 6
• Pages of publication: 1203 - 1211
• a: 10.518 ± 0.002 Å
• b: 12.157 ± 0.002 Å
• c: 19.597 ± 0.002 Å
• α: 90°
• β: 91.83 ± 0.01°
• γ: 90°
• Cell volume: 2504.5 ± 0.7 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0212
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0558
• Weighted residual factors for all reflections included in the refinement: 0.0558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No