Information card for entry 7023559

Structure parameters

• Formula: C16 H12 Cl2 Cu N4
• Calculated formula: C16 H12 Cl2 Cu N4
• SMILES: Cc1ccn2c3ccc4c5c6c(cc4)ccc[n]6[Cu](Cl)(Cl)([n]35)[n]12
• 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: 8.113 ± 0.002 Å
• b: 8.852 ± 0.002 Å
• c: 10.802 ± 0.003 Å
• α: 93.092 ± 0.004°
• β: 98.507 ± 0.004°
• γ: 93.259 ± 0.004°
• Cell volume: 764.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0512
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No