Information card for entry 7005682

Structure parameters

• Formula: C18 H19 Cl Cu N4 O3
• Calculated formula: C18 H19 Cl Cu N4 O3
• SMILES: [Cu]123(Cl)[n]4c(cccc4C(=O)O1)c1[n]2c(ccc1)Cn1[n]3c(cc1C)C.OC
• Title of publication: Structure and DNA cleavage properties of two copper(II) complexes of the pyridine-pyrazole-containing ligands mbpzbpy and Hmpzbpya.
• Authors of publication: Maheswari, Palanisamy Uma; Lappalainen, Kristian; Sfregola, Michael; Barends, Sharief; Gamez, Patrick; Turpeinen, Urho; Mutikainen, Ilpo; van Wezel, Gilles P.; Reedijk, Jan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 33
• Pages of publication: 3676 - 3683
• a: 7.913 ± 0.0016 Å
• b: 11.833 ± 0.002 Å
• c: 11.894 ± 0.002 Å
• α: 115.45 ± 0.03°
• β: 102.53 ± 0.03°
• γ: 102.35 ± 0.03°
• Cell volume: 920.2 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0922
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1713
• Weighted residual factors for all reflections included in the refinement: 0.193
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No