Information card for entry 1565028

Structure parameters

• Formula: C43 H32 Cl Cu N9 O11 S
• Calculated formula: C43 H32 Cl Cu N9 O11 S
• SMILES: [Cu]12(N3S(=O)(=O)c4ccccc4C3=O)([n]3cccc4c3c3[n]1cccc3c1nc3c(nc41)cccc3)[n]1cccc3c1c1[n]2cccc1c1nc2c(nc31)cccc2.Cl(=O)(=O)(=O)[O-].O.O.O.O
• Title of publication: Ternary Co(II), Ni(II) and Cu(II) complexes containing dipyridophenazine and saccharin: Structures, reactivity, binding interactions with biomolecules and DNA damage activity
• Authors of publication: Kumar, Priyaranjan; Butcher, Ray J.; Patra, Ashis K.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 506
• Pages of publication: 119532
• a: 15.0777 ± 0.0007 Å
• b: 15.1926 ± 0.0008 Å
• c: 19.7389 ± 0.0009 Å
• α: 104.427 ± 0.001°
• β: 110.225 ± 0.001°
• γ: 91.926 ± 0.002°
• Cell volume: 4073.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0971
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No