Information card for entry 7013138

Structure parameters

• Common name: [(ebnpa)Cu-N3]ClO4
• Formula: C26 H43 Cl Cu N8 O4 S
• Calculated formula: C26 H43 Cl Cu N8 O4 S
• SMILES: [Cu]123([S](CC)CC[N]1(Cc1[n]2c(NCC(C)(C)C)ccc1)Cc1[n]3c(NCC(C)(C)C)ccc1)N=N#N.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: 8.5866 ± 0.0002 Å
• b: 13.7903 ± 0.0003 Å
• c: 14.6773 ± 0.0004 Å
• α: 78.9526 ± 0.0009°
• β: 89.4294 ± 0.0009°
• γ: 73.8704 ± 0.0016°
• Cell volume: 1636.89 ± 0.07 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No