Information card for entry 7023558

Structure parameters

• Formula: C30 H24 Cl2 Cu N10 O9
• Calculated formula: C30 H24 Cl2 Cu N10 O9
• SMILES: CCO.c1[n]2[Cu]345([n]6c(ccc7c6c6c(cc7)ccc[n]36)n2c[n]1)[n]1c2c3c(ccc([n]43)n3cnc[n]53)ccc2ccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=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: 11.0975 ± 0.0019 Å
• b: 14.246 ± 0.002 Å
• c: 20.649 ± 0.004 Å
• α: 90°
• β: 98.795 ± 0.002°
• γ: 90°
• Cell volume: 3226.1 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.088
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1619
• Weighted residual factors for all reflections included in the refinement: 0.1758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No