Information card for entry 4350581

Structure parameters

• Formula: C43 H50 Cu F3 N4 O3 S
• Calculated formula: C43 H50 Cu F3 N4 O3 S
• SMILES: [Cu]1[n]2c(CCN(Cc3c(cc(c(c3CC)CN(CCc3[n]1cccc3)Cc1ccccc1)CC)CC)Cc1ccccc1)cccc2.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Modeling the mononuclear, dinuclear, and trinuclear copper(I) reaction centers of copper proteins using pyridylalkylamine ligands connected to 1,3,5-triethylbenzene spacer.
• Authors of publication: Ohi, Hiromi; Tachi, Yoshimitsu; Itoh, Shinobu
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 26
• Pages of publication: 10825 - 10835
• a: 15.686 ± 0.002 Å
• b: 15.41 ± 0.004 Å
• c: 17.509 ± 0.003 Å
• α: 90°
• β: 103.437 ± 0.009°
• γ: 90°
• Cell volume: 4116.4 ± 1.4 ų
• Cell temperature: 160.1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for all reflections included in the refinement: 0.0415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No