Information card for entry 7041833

Structure parameters

• Formula: C12 H13 Cl Cu N4 O6
• Calculated formula: C12 H13 Cl Cu N4 O6
• SMILES: c1[n]2[Cu]3(Oc4c(C=[N]3Nc2ccc1)cc(Cl)cc4)([OH2])[OH2].N(=O)(=O)[O-]
• Title of publication: Classical hydrogen bonding and stacking of chelate rings in new copper(ii) complexes.
• Authors of publication: Singh, Yogendra Pratap; Patel, Ram N.; Singh, Yogendra; Choquesillo-Lazarte, Duane; Butcher, R. J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 9
• Pages of publication: 2803 - 2820
• a: 8.0921 ± 0.0007 Å
• b: 8.6878 ± 0.0007 Å
• c: 11.3269 ± 0.0009 Å
• α: 91.319 ± 0.003°
• β: 103.562 ± 0.003°
• γ: 100.716 ± 0.003°
• Cell volume: 758.75 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0667
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No