Information card for entry 7041877

Structure parameters

• Chemical name: Compound 2
• Formula: C16 H23 Cl3 Cu2 N6 O5
• Calculated formula: C16 H23 Cl3 Cu2 N6 O5
• SMILES: [Cu]12([n]3ccccc3c3[n]1c(ccc3)C(N)=[N]2N1[Cu](Cl)(Cl)([N](O)=C(C1=O)C)[OH2])(Cl)[OH]C.OC
• Title of publication: Synthesis, characterization and magnetic studies on mono-, di-, and tri-nuclear Cu(ii) complexes of a new versatile diazine ligand.
• Authors of publication: Anwar, Muhammad U.; Rawson, Jeremy M.; Gavey, Emma L.; Pilkington, Melanie; Al-Harrasi, Ahmed; Thompson, Laurence K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 7
• Pages of publication: 2105 - 2113
• a: 11.0539 ± 0.0009 Å
• b: 16.0359 ± 0.0014 Å
• c: 13.2399 ± 0.0011 Å
• α: 90°
• β: 103.545 ± 0.002°
• γ: 90°
• Cell volume: 2281.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No