Information card for entry 7714008

Structure parameters

• Formula: C18 H18 Cu2 N6 O6
• Calculated formula: C18 H18 Cu2 N6 O6
• SMILES: [Cu]12(ON(=O)=O)([n]3c(cccc3)c3[n]1c1[n]([Cu]4([n]5c1cccc5)[CH2]=[CH2]4)cc3)[CH2]=[CH2]2.O=N(=O)[O-]
• Title of publication: Structural diversity of copper(I) ethylene complexes with 2,4-bis(2-pyridyl)pyrimidine directed by anions
• Authors of publication: Maekawa, Masahiko; Hayashi, Terumasa; Sugimoto, Kunihisa; Okubo, Takashi; Kuroda-Sowa, T.
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 9.3576 ± 0.0003 Å
• b: 10.9852 ± 0.0006 Å
• c: 11.9635 ± 0.0007 Å
• α: 64.609 ± 0.005°
• β: 67.153 ± 0.004°
• γ: 84.922 ± 0.004°
• Cell volume: 1019.33 ± 0.11 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No