Information card for entry 7021023

Structure parameters

• Formula: C21 H26 Cl2 Cu2 N4 O9
• Calculated formula: C21 H26 Cl2 Cu2 N4 O9
• SMILES: [CH2]1=[CH2][Cu]21[N]1=C(c3cccc[n]23)CCC2c3cccc[n]3[Cu]3([N]1=2)[CH2]=[CH2]3.[O-]Cl(=O)(=O)=O.O=C(C)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: 14.892 ± 0.009 Å
• b: 18.693 ± 0.011 Å
• c: 11.665 ± 0.008 Å
• α: 90°
• β: 125.973 ± 0.005°
• γ: 90°
• Cell volume: 2628 ± 3 ų
• Cell temperature: 120.1 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No