Information card for entry 7023557

Structure parameters

• Formula: C15 H10 Cu N6 O6
• Calculated formula: C15 H10 Cu N6 O6
• SMILES: c1cc[n]2[Cu]3([n]4c(ccc5c4c4c(cc5)ccc[n]34)n12)(ON(=O)=O)ON(=O)=O
• Title of publication: π-π Stacking, spin density and magnetic coupling strength.
• Authors of publication: Chi, Yan-Hui; Shi, Jing-Min; Li, Hong-Nan; Wei, Wei; Cottrill, Ethan; Pan, Ning; Chen, Hu; Liang, Yuan; Yu, Li; Zhang, Yi-Quan; Hou, Chao
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 44
• Pages of publication: 15559 - 15569
• a: 7.7171 ± 0.0019 Å
• b: 25.76 ± 0.006 Å
• c: 8.772 ± 0.002 Å
• α: 90°
• β: 111.111 ± 0.003°
• γ: 90°
• Cell volume: 1626.8 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1569
• Weighted residual factors for all reflections included in the refinement: 0.1652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No