Information card for entry 7021022

Structure parameters

• Formula: C22 H30 Cl2 Cu2 N6 O10
• Calculated formula: C22 H30 Cl2 Cu2 N6 O10
• SMILES: c1cccc2c3[n]([nH]c4c5cccc[n]5[Cu]5([CH2]=[CH2]5)n4[nH]3)[Cu]3([CH2]=[CH2]3)[n]12.CC(=O)C.[O-]Cl(=O)(=O)=O.CC(=O)C.[O-]Cl(=O)(=O)=O
• Title of publication: Structural diversity among copper(i) ethylene adducts of 3,6-bis(2-pyridyl)-1,2,4,5-tetrazine.
• Authors of publication: Maekawa, Masahiko; Miyazaki, Takeshi; Sugimoto, Kunihisa; Okubo, Takashi; Kuroda-Sowa, Takayoshi; Munakata, Megumu; Kitagawa, Susumu
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 12
• Pages of publication: 4258 - 4266
• a: 6.845 ± 0.004 Å
• b: 8.3 ± 0.005 Å
• c: 12.99 ± 0.009 Å
• α: 85.772 ± 0.017°
• β: 87.807 ± 0.017°
• γ: 80.496 ± 0.014°
• Cell volume: 725.6 ± 0.8 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No