Information card for entry 4306842

Structure parameters

• Formula: C28 H33 Cl Cu N3 O5
• Calculated formula: C28 H33 Cl Cu N3 O5
• SMILES: [Cu]12([N]3(CC[N]1(CC[N]2(CC3)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)C#[O].Cl(=O)(=O)(=O)[O-]
• Title of publication: 63Cu NMR Spectroscopy of Copper(I) Complexes with Various Tridentate Ligands: CO as a Useful 63Cu NMR Probe for Sharpening 63Cu NMR Signals and Analyzing the Electronic Donor Effect of a Ligand
• Authors of publication: Masato Kujime; Takuya Kurahashi; Masaaki Tomura; Hiroshi Fujii
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 541 - 551
• a: 16.205 ± 0.003 Å
• b: 17.827 ± 0.003 Å
• c: 18.731 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5411.1 ± 1.6 ų
• Cell temperature: 173.2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No