Information card for entry 1550599

Structure parameters

• Formula: C64 H36 Cl4 N22 Ru2
• Calculated formula: C64 H36 Cl4 N22 Ru2
• SMILES: [Ru]123([n]4ccnc5ccc6ncc[n]1c6c45)([n]1ccnc4ccc5ncc[n]2c5c14)[n]1cccc2c1c1[n]3cccc1c1nc3c(nc21)c1ccc[n]2[Ru]45([n]6c(c3ccc6)c12)([n]1ccnc2ccc3ncc[n]4c3c12)[n]1ccnc2ccc3ncc[n]5c3c12.[Cl-].[Cl-].[Cl-].[Cl-]
• Title of publication: A dinuclear ruthenium(II) phototherapeutic that targets duplex and quadruplex DNA
• Authors of publication: Archer, Stuart; Raza, Ahtasham; Dröge, Fabian; Robertson, Craig C.; Auty, Alexander J.; Chekulaev, Dimitri M.; Weinstein, Julia; Keane, Theo; Meijer, Anthony J. H. M.; Haycock, John; MacNeil, Sheila; Thomas, Jim A.
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 12.9007 ± 0.0013 Å
• b: 14.8064 ± 0.0014 Å
• c: 18.5391 ± 0.0016 Å
• α: 89.44 ± 0.006°
• β: 81.175 ± 0.005°
• γ: 87.749 ± 0.006°
• Cell volume: 3496.6 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1383
• Residual factor for significantly intense reflections: 0.0927
• Weighted residual factors for significantly intense reflections: 0.225
• Weighted residual factors for all reflections included in the refinement: 0.2553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No