Information card for entry 4335061

Structure parameters

• Formula: C27 H32 Cl4 Cu N6 O13
• Calculated formula: C27 H32 Cl4 Cu N6 O13
• SMILES: [Cu]123([n]4c([C@H]5[N]2([C@H]([C@]2(C[N]3(C[C@@]5(C2O)C(=O)OC)C)C(=O)OC)c2[n]1ccc(Cl)c2)C)cc(Cl)cc4)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC
• Title of publication: Tuning of the Properties of Transition-Metal Bispidine Complexes by Variation of the Basicity of the Aromatic Donor Groups
• Authors of publication: Peter Comba; Michael Morgen; Hubert Wadepohl
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 6481 - 6501
• a: 15.36945 ± 0.00015 Å
• b: 12.86281 ± 0.0001 Å
• c: 17.41038 ± 0.00012 Å
• α: 90°
• β: 90.5118 ± 0.0007°
• γ: 90°
• Cell volume: 3441.8 ± 0.05 ų
• Cell temperature: 115 ± 1 K
• Ambient diffraction temperature: 115 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No