Information card for entry 7011071

Structure parameters

• Formula: C14 H18 B2 Cl6 N6 O6 Ru
• Calculated formula: C14 H18 B2 Cl6 N6 O6 Ru
• SMILES: [B]12(CCCC)O[N]3=C(C(=[N]4[Ru]5673[N](=C(C(=[N]6O[B](CCCC)(O4)O[N]7=C(C(=[N]5O2)Cl)Cl)Cl)Cl)O1)Cl)Cl
• 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: 26.238 ± 0.005 Å
• b: 7.999 ± 0.002 Å
• c: 13.927 ± 0.003 Å
• α: 90°
• β: 116.76 ± 0.03°
• γ: 90°
• Cell volume: 2609.9 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0275
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No