Information card for entry 7040989

Structure parameters

• Chemical name: Bis(1,4,5,8-tetraazaphenanthrene)(dipyrido[3,2-a:2?,3?-c][1,2,5]thiadiazolo [3,4-4,3]phenazine)ruthenium(II) chloride
• Formula: C38 H32 Cl2 N14 O6 Ru S
• Calculated formula: C38 H32 Cl2 N14 O6 Ru S
• SMILES: [Ru]123([n]4ccnc5c4c4[n]1ccnc4cc5)([n]1ccnc4c1c1[n]2ccnc1cc4)[n]1cccc2c1c1[n]3cccc1c1nc3c(nc21)ccc1nsnc31.[Cl-].[Cl-].O.O.O.O.O.O
• Title of publication: Luminescent ruthenium polypyridyl complexes with extended 'dppz' like ligands as DNA targeting binders and cellular agents.
• Authors of publication: Poulsen, Bjørn C; Estalayo-Adrián, Sandra; Blasco, Salvador; Bright, Sandra A.; Kelly, John M.; Williams, D. Clive; Gunnlaugsson, Thorfinnur
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 45
• Pages of publication: 18208 - 18220
• a: 14.9292 ± 0.0005 Å
• b: 14.934 ± 0.0006 Å
• c: 35.2162 ± 0.0012 Å
• α: 90°
• β: 96.717 ± 0.002°
• γ: 90°
• Cell volume: 7797.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1006
• Residual factor for significantly intense reflections: 0.0941
• Weighted residual factors for significantly intense reflections: 0.2101
• Weighted residual factors for all reflections included in the refinement: 0.2136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.254
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No