Information card for entry 7013136

Structure parameters

• Common name: [(ebnpa)Cu-Cl]ClO4
• Formula: C26 H43 Cl2 Cu N5 O4 S
• Calculated formula: C26 H43 Cl2 Cu N5 O4 S
• SMILES: [Cu]123(Cl)[S](CC)CC[N]2(Cc2[n]1c(NCC(C)(C)C)ccc2)Cc1[n]3c(NCC(C)(C)C)ccc1.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: 8.486 ± 0.0001 Å
• b: 13.8394 ± 0.0002 Å
• c: 14.3749 ± 0.0003 Å
• α: 101.772 ± 0.0006°
• β: 91.7414 ± 0.0006°
• γ: 106.556 ± 0.0011°
• Cell volume: 1577.12 ± 0.05 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: 0.0419
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No