Information card for entry 7013137

Structure parameters

• Common name: [(ebnpa)Cu-NCO]ClO4
• Formula: C31 H43 Cl Cu N6 O5 S
• Calculated formula: C31 H43 Cl Cu N6 O5 S
• SMILES: [Cu]123([S](c4ccccc4)CC[N]2(Cc2[n]1c(NCC(C)(C)C)ccc2)Cc1[n]3c(NCC(C)(C)C)ccc1)N=C=O.Cl(=O)(=O)(=O)[O-]
• Title of publication: Evaluation of the influence of a thioether substituent on the solid state and solution properties of N~3~S-ligated copper(II) complexes
• Authors of publication: Tubbs, Kyle J.; Fuller, Amy L.; Bennett, Brian; Arif, Atta M.; Makowska-Grzyska, Magdalena M.; Berreau, Lisa M.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 15
• Pages of publication: 3111 - 3116
• a: 7.2979 ± 0.0002 Å
• b: 34.5443 ± 0.0014 Å
• c: 13.0965 ± 0.0005 Å
• α: 90°
• β: 91.517 ± 0.003°
• γ: 90°
• Cell volume: 3300.5 ± 0.2 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• 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: 0.085
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No