Information card for entry 8000045

Structure parameters

• Formula: C6 H12 Cu N4 O6
• Calculated formula: C5 H8 Cu N4 O8
• SMILES: [Cu]1(ON(=O)=O)([n]2cnc(N)cc2)[O](C)[Cu]([O]1C)(ON(=O)=O)[n]1cnc(N)cc1.O.O.O.O.O.O.O.O
• Title of publication: Structure and Magnetic Properties of a Honeycomb-like Copper(II) Complex Containing 4-Aminopyrimidine and Methoxide Bridges
• Authors of publication: Keita Osanai; Takayuki Ishida; Takashi Nogami
• Journal of publication: Chemistry Letters
• Year of publication: 2005
• Journal volume: 34
• Journal issue: 4
• Pages of publication: 620
• a: 24.463 ± 0.006 Å
• b: 24.463 ± 0.006 Å
• c: 10.063 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5215 ± 2 ų
• Cell temperature: 90 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.96
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No