Information card for entry 7023562

Structure parameters

• Formula: C15 H11 Cl2 Cu N5
• Calculated formula: C15 H11 Cl2 Cu N5
• SMILES: c1ccc2c3c4c(cc2)ccc2[n]4[Cu](Cl)(Cl)([n]13)[n]1c(ccn21)N
• 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: 7.7867 ± 0.0016 Å
• b: 11.215 ± 0.002 Å
• c: 16.845 ± 0.004 Å
• α: 90°
• β: 92.343 ± 0.003°
• γ: 90°
• Cell volume: 1469.8 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No