Information card for entry 7012874

Structure parameters

• Formula: C21 H24 Cl2 Cu N6
• Calculated formula: C21 H24 Cl2 Cu N6
• SMILES: [Cu]12(Cl)(Cl)[n]3c(CN4CN(C[N]1(C4)Cc1[n]2cccc1)Cc1ncccc1)cccc3
• Title of publication: Coordination chemistry of copper-(I) and -(II) with 2-pyridylmethyl substituted triazacyclohexanes
• Authors of publication: Randolf D. Köhn; Zhida Pan; Mary F. Mahon; Gabriele Kociok-Köhn
• Journal of publication: Dalton Trans.
• Year of publication: 2003
• Journal issue: 11
• Pages of publication: 2269 - 2275
• a: 8.561 ± 0.0001 Å
• b: 15.736 ± 0.0003 Å
• c: 15.874 ± 0.0002 Å
• α: 90°
• β: 90.057 ± 0.0007°
• γ: 90°
• Cell volume: 2138.48 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0368
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No