Information card for entry 7021026

Structure parameters

• Formula: C27 H33 Cl3 Cu3 N9 O13
• Calculated formula: C27 H33 Cl3 Cu3 N9 O13.04
• 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: 13.6357 ± 0.0004 Å
• b: 19.6104 ± 0.0005 Å
• c: 14 ± 0.0003 Å
• α: 90°
• β: 101.667 ± 0.007°
• γ: 90°
• Cell volume: 3666.28 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0929
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No