Information card for entry 7021021

Structure parameters

• Formula: C16 H16 Cl Cu2 N6 O4
• Calculated formula: C16 H16 Cl Cu2 N6 O4
• 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: 17.978 ± 0.01 Å
• b: 5.116 ± 0.003 Å
• c: 22.301 ± 0.013 Å
• α: 90°
• β: 115.142 ± 0.006°
• γ: 90°
• Cell volume: 1856.8 ± 1.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120.1 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: 0.0827
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No