Information card for entry 7024357

Structure parameters

• Formula: C34 H48 B2 Cu F8 N16
• Calculated formula: C34 H48 B2 Cu F8 N16
• SMILES: c12[n]3c(n4c(cc(C)[n]4[Cu]453([n]3c(cc(C)n13)C)[n]1c(cc(C)n1c1[n]4c(n3c(cc(C)[n]53)C)nc(n1)N(CC)CC)C)C)nc(n2)N(CC)CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Experimental and computational study of the interplay between C-H/pi and anion-pi interactions.
• Authors of publication: Quiñonero, David; Deyà, Pere M; Carranza, M. Pilar; Rodríguez, Ana M; Jalón, Félix A; Manzano, Blanca R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 3
• Pages of publication: 794 - 806
• a: 8.2699 ± 0.0001 Å
• b: 31.5743 ± 0.0005 Å
• c: 16.2523 ± 0.0003 Å
• α: 90°
• β: 98.732 ± 0.001°
• γ: 90°
• Cell volume: 4194.55 ± 0.11 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.074
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 0.901
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No