Information card for entry 4306843

Structure parameters

• Formula: C25 H38 Cl5 Cu N6 O6
• Calculated formula: C25 H38 Cl5 Cu N6 O6
• SMILES: [Cu]12([n]3c(n(cc3C(O)(c3[n]1c(n(c3)C)C(C)C)c1[n]2c(n(c1)C)C(C)C)C)C(C)C)C#[O].Cl(=O)(=O)(=O)[O-].ClCCl.ClCCl
• 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: 17.289 ± 0.002 Å
• b: 22.316 ± 0.004 Å
• c: 8.866 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3420.7 ± 0.8 ų
• Cell temperature: 173.2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.46
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No