Information card for entry 7023560

Structure parameters

• Formula: C16 H12 Br2 Cu N4
• Calculated formula: C16 H12 Br2 Cu N4
• SMILES: Br[Cu]12(Br)[n]3c(C)ccn3c3ccc4c(c5c(cc4)ccc[n]25)[n]13
• 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: 8.0958 ± 0.0016 Å
• b: 9.0668 ± 0.0018 Å
• c: 10.991 ± 0.002 Å
• α: 92.376 ± 0.003°
• β: 96.64 ± 0.003°
• γ: 94.368 ± 0.002°
• Cell volume: 798 ± 0.3 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: 0.0484
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No