Information card for entry 7023561

Structure parameters

• Formula: C16 H15 Cu N7 O7
• Calculated formula: C16 H15 Cu N7 O7
• SMILES: c1ccc2c3c4c(cc2)ccc2[n]4[Cu]([n]13)([n]1c(ccn21)N)([OH]C)ON(=O)=O.N(=O)(=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: 9.188 ± 0.012 Å
• b: 9.476 ± 0.012 Å
• c: 12.122 ± 0.015 Å
• α: 69.245 ± 0.017°
• β: 85.18 ± 0.018°
• γ: 73.112 ± 0.015°
• Cell volume: 944 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0666
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No