Information card for entry 7121005

Structure parameters

• Formula: C36 H33 Cl Cu N7
• Calculated formula: C36 H33 Cl Cu N7
• SMILES: C1c2cccc([n]2[Cu]23([N]1(Cc1cccc([n]21)Nc1ccccc1)Cc1cccc([n]31)Nc1ccccc1)Cl)Nc1ccccc1
• Title of publication: Phenylamino derivatives of tris(2-pyridylmethyl)amine: hydrogen-bonded peroxodicopper complexes
• Authors of publication: Dahl, E. W.; Dong, H. T.; Szymczak, N. K.
• Journal of publication: Chemical Communications
• Year of publication: 2018
• a: 13.2938 ± 0.0003 Å
• b: 13.2938 ± 0.0003 Å
• c: 31.3861 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4803.6 ± 0.2 ų
• Cell temperature: 85 K
• Ambient diffraction temperature: 85 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1591
• Weighted residual factors for all reflections included in the refinement: 0.1667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No