Information card for entry 7021180

Structure parameters

• Formula: C20 H22 Cl2 Cu N5 O9
• Calculated formula: C20 H22 Cl2 Cu N5 O9
• SMILES: [Cu]1234[n]5c(C[N]1(CC[NH]2Cc1[n]3cccc1)Cc1[n]4cccc1)cccc5.Cl(=O)(=O)(=O)[O-].O.Cl(=O)(=O)(=O)[O-]
• Title of publication: Nitric oxide reactivity of Cu(ii) complexes of tetra- and pentadentate ligands: structural influence in deciding the reduction pathway.
• Authors of publication: Kumar, Pankaj; Kalita, Apurba; Mondal, Biplab
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 16
• Pages of publication: 5731 - 5739
• a: 8.7895 ± 0.0003 Å
• b: 12.8229 ± 0.0005 Å
• c: 11.1763 ± 0.0005 Å
• α: 90°
• β: 94.308 ± 0.002°
• γ: 90°
• Cell volume: 1256.09 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No